1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea

C20H16BrClN4S2 — CID 18982691

IUPAC1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
SMILESS=C(Nc1ccc(Cl)cc1)Nc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H16BrClN4S2/c21-13-1-5-15(6-2-13)23-19(27)25-17-9-11-18(12-10-17)26-20(28)24-16-7-3-14(22)4-8-16/h1-12H,(H2,23,25,27)(H2,24,26,28)
InChIKeyONGRJIDABFRLRL-UHFFFAOYSA-N
MW491.87 g/mol
LogP6.72
Rot. Bonds4

About 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea

1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea (PubChem CID 18982691) has the molecular formula C20H16BrClN4S2 and a molecular weight of 491.87 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
PubChem CID18982691
Molecular FormulaC20H16BrClN4S2
Molecular Weight491.87 g/mol
Exact Mass489.97
IUPAC Name1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
SMILESS=C(Nc1ccc(Cl)cc1)Nc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H16BrClN4S2/c21-13-1-5-15(6-2-13)23-19(27)25-17-9-11-18(12-10-17)26-20(28)24-16-7-3-14(22)4-8-16/h1-12H,(H2,23,25,27)(H2,24,26,28)
InChIKeyONGRJIDABFRLRL-UHFFFAOYSA-N
XLogP6.72
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.87
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea
CID 2362566
1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672550
1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea
CID 19676098
1-amino-3-(4-bromophenyl)thiourea
CID 2735617
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649583
1-bromo-4-chlorobenzene
CID 7806
1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea
CID 19686474
1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654754
1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea
CID 683119
1-(4-chlorophenyl)-3-cyanothiourea
CID 11805994
1-(aminomethyl)-3-(4-chlorophenyl)thiourea
CID 57365425
1-(4-bromophenyl)-3-(4-phenyldiazenylphenyl)thiourea
CID 5048508

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea (CID 18982691) is 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea is S=C(Nc1ccc(Cl)cc1)Nc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea?
The InChIKey is ONGRJIDABFRLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN4S2/c21-13-1-5-15(6-2-13)23-19(27)25-17-9-11-18(12-10-17)26-20(28)24-16-7-3-14(22)4-8-16/h1-12H,(H2,23,25,27)(H2,24,26,28).
What are the key properties of 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea?
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea has a molecular weight of 491.87 g/mol, XLogP of 6.72, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea is sourced from PubChem (CID 18982691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).