1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea

C27H30Cl3N7S3 — CID 102342442

IUPAC1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
SMILESS=C(NCCN(CCNC(=S)Nc1cccc(Cl)c1)CCNC(=S)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1
InChIInChI=1S/C27H30Cl3N7S3/c28-19-4-1-7-22(16-19)34-25(38)31-10-13-37(14-11-32-26(39)35-23-8-2-5-20(29)17-23)15-12-33-27(40)36-24-9-3-6-21(30)18-24/h1-9,16-18H,10-15H2,(H2,31,34,38)(H2,32,35,39)(H2,33,36,40)
InChIKeyLSIQPHMBFOSLSD-UHFFFAOYSA-N
MW655.15 g/mol
LogP6.21
Rot. Bonds12

About 1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea

1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea (PubChem CID 102342442) has the molecular formula C27H30Cl3N7S3 and a molecular weight of 655.15 g/mol. Its IUPAC name is 1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
PubChem CID102342442
Molecular FormulaC27H30Cl3N7S3
Molecular Weight655.15 g/mol
Exact Mass653.08
IUPAC Name1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
SMILESS=C(NCCN(CCNC(=S)Nc1cccc(Cl)c1)CCNC(=S)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1
InChIInChI=1S/C27H30Cl3N7S3/c28-19-4-1-7-22(16-19)34-25(38)31-10-13-37(14-11-32-26(39)35-23-8-2-5-20(29)17-23)15-12-33-27(40)36-24-9-3-6-21(30)18-24/h1-9,16-18H,10-15H2,(H2,31,34,38)(H2,32,35,39)(H2,33,36,40)
InChIKeyLSIQPHMBFOSLSD-UHFFFAOYSA-N
XLogP6.21
TPSA75.42 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.15
LogP ≤ 56.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 3872004
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 5017956
1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea
CID 5019399
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673593
1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea
CID 19649987
1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
CID 881612
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3767794
1-carbamothioyl-3-(3-chlorophenyl)thiourea
CID 12932383
1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
CID 92541837
N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719601

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea (CID 102342442) is 1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea is S=C(NCCN(CCNC(=S)Nc1cccc(Cl)c1)CCNC(=S)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea?
The InChIKey is LSIQPHMBFOSLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl3N7S3/c28-19-4-1-7-22(16-19)34-25(38)31-10-13-37(14-11-32-26(39)35-23-8-2-5-20(29)17-23)15-12-33-27(40)36-24-9-3-6-21(30)18-24/h1-9,16-18H,10-15H2,(H2,31,34,38)(H2,32,35,39)(H2,33,36,40).
What are the key properties of 1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea?
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea has a molecular weight of 655.15 g/mol, XLogP of 6.21, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 102342442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).