1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea

C26H18Cl5N5S2 — CID 10122211

IUPAC1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea
SMILESS=C(Nc1cc(Cl)cc(Cl)c1)Nc1ccc(Nc2ccc(Cl)cc2)c(NC(=S)Nc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C26H18Cl5N5S2/c27-14-1-3-19(4-2-14)32-23-6-5-20(33-25(37)34-21-9-15(28)7-16(29)10-21)13-24(23)36-26(38)35-22-11-17(30)8-18(31)12-22/h1-13,32H,(H2,33,34,37)(H2,35,36,38)
InChIKeyMFPUAYFZDBBLFM-UHFFFAOYSA-N
MW641.86 g/mol
LogP10.31
Rot. Bonds6

About 1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea

1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea (PubChem CID 10122211) has the molecular formula C26H18Cl5N5S2 and a molecular weight of 641.86 g/mol. Its IUPAC name is 1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea
PubChem CID10122211
Molecular FormulaC26H18Cl5N5S2
Molecular Weight641.86 g/mol
Exact Mass638.94
IUPAC Name1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea
SMILESS=C(Nc1cc(Cl)cc(Cl)c1)Nc1ccc(Nc2ccc(Cl)cc2)c(NC(=S)Nc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C26H18Cl5N5S2/c27-14-1-3-19(4-2-14)32-23-6-5-20(33-25(37)34-21-9-15(28)7-16(29)10-21)13-24(23)36-26(38)35-22-11-17(30)8-18(31)12-22/h1-13,32H,(H2,33,34,37)(H2,35,36,38)
InChIKeyMFPUAYFZDBBLFM-UHFFFAOYSA-N
XLogP10.31
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.86
LogP ≤ 510.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
CID 6481333
N-[4-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954830
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935
1-(3,5-dichloro-2-hydroxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 87654899
1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)thiourea
CID 87655959
1-(3,5-dichlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87655156
1-(3,5-dichlorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea
CID 19678141
1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea
CID 17374901
1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654754
4-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 1011353
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
1-N,2-N-bis(4-chlorophenyl)benzene-1,2-diamine
CID 22968513

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea?
The IUPAC name of 1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea (CID 10122211) is 1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea is S=C(Nc1cc(Cl)cc(Cl)c1)Nc1ccc(Nc2ccc(Cl)cc2)c(NC(=S)Nc2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of 1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea?
The InChIKey is MFPUAYFZDBBLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl5N5S2/c27-14-1-3-19(4-2-14)32-23-6-5-20(33-25(37)34-21-9-15(28)7-16(29)10-21)13-24(23)36-26(38)35-22-11-17(30)8-18(31)12-22/h1-13,32H,(H2,33,34,37)(H2,35,36,38).
What are the key properties of 1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea?
1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea has a molecular weight of 641.86 g/mol, XLogP of 10.31, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea is sourced from PubChem (CID 10122211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).