1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea

C26H32Cl4N8S2 — CID 54606078

IUPAC1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea
SMILESS=C(NCCCN1CCN(CCCNC(=S)N/N=C/c2ccc(Cl)cc2Cl)CC1)N/N=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H32Cl4N8S2/c27-21-5-3-19(23(29)15-21)17-33-35-25(39)31-7-1-9-37-11-13-38(14-12-37)10-2-8-32-26(40)36-34-18-20-4-6-22(28)16-24(20)30/h3-6,15-18H,1-2,7-14H2,(H2,31,35,39)(H2,32,36,40)/b33-17-,34-18+
InChIKeyHPUDPGZOJUMSQM-ZAYSQSOWSA-N
MW662.54 g/mol
LogP4.99
Rot. Bonds12

About 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea

1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea (PubChem CID 54606078) has the molecular formula C26H32Cl4N8S2 and a molecular weight of 662.54 g/mol. Its IUPAC name is 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea
PubChem CID54606078
Molecular FormulaC26H32Cl4N8S2
Molecular Weight662.54 g/mol
Exact Mass660.09
IUPAC Name1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea
SMILESS=C(NCCCN1CCN(CCCNC(=S)N/N=C/c2ccc(Cl)cc2Cl)CC1)N/N=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H32Cl4N8S2/c27-21-5-3-19(23(29)15-21)17-33-35-25(39)31-7-1-9-37-11-13-38(14-12-37)10-2-8-32-26(40)36-34-18-20-4-6-22(28)16-24(20)30/h3-6,15-18H,1-2,7-14H2,(H2,31,35,39)(H2,32,36,40)/b33-17-,34-18+
InChIKeyHPUDPGZOJUMSQM-ZAYSQSOWSA-N
XLogP4.99
TPSA79.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.54
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934130
1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411374
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135731420
3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide
CID 4608649
N,N'-bis[(2,4-dichlorophenyl)methylideneamino]octanediamide
CID 4154213
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 5411350
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411568
1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 9411411
[(2,4-dichlorophenyl)methylideneamino]carbamic acid
CID 70469242
1-(3-chlorophenyl)-3-[(2,4-dichlorophenyl)methylideneamino]thiourea
CID 3851146
1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]thiourea
CID 17382313
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 170856300

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea?
The IUPAC name of 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea (CID 54606078) is 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea?
The canonical SMILES for 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea is S=C(NCCCN1CCN(CCCNC(=S)N/N=C/c2ccc(Cl)cc2Cl)CC1)N/N=C\c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea?
The InChIKey is HPUDPGZOJUMSQM-ZAYSQSOWSA-N. The full InChI is InChI=1S/C26H32Cl4N8S2/c27-21-5-3-19(23(29)15-21)17-33-35-25(39)31-7-1-9-37-11-13-38(14-12-37)10-2-8-32-26(40)36-34-18-20-4-6-22(28)16-24(20)30/h3-6,15-18H,1-2,7-14H2,(H2,31,35,39)(H2,32,36,40)/b33-17-,34-18+.
What are the key properties of 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea?
1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea has a molecular weight of 662.54 g/mol, XLogP of 4.99, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea is sourced from PubChem (CID 54606078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).