1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea

C14H12ClN5O2S2 — CID 8618828

IUPAC1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea
SMILESO=[N+]([O-])c1ccccc1NC(=S)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN5O2S2/c15-9-5-7-10(8-6-9)16-13(23)18-19-14(24)17-11-3-1-2-4-12(11)20(21)22/h1-8H,(H2,16,18,23)(H2,17,19,24)
InChIKeyIIBNWUPFMZUNLC-UHFFFAOYSA-N
MW381.87 g/mol
LogP3.44
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea

1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea (PubChem CID 8618828) has the molecular formula C14H12ClN5O2S2 and a molecular weight of 381.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea
PubChem CID8618828
Molecular FormulaC14H12ClN5O2S2
Molecular Weight381.87 g/mol
Exact Mass381.01
IUPAC Name1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea
SMILESO=[N+]([O-])c1ccccc1NC(=S)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN5O2S2/c15-9-5-7-10(8-6-9)16-13(23)18-19-14(24)17-11-3-1-2-4-12(11)20(21)22/h1-8H,(H2,16,18,23)(H2,17,19,24)
InChIKeyIIBNWUPFMZUNLC-UHFFFAOYSA-N
XLogP3.44
TPSA91.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-(4-aminophenyl)-3-(2-nitrophenyl)thiourea
CID 87226985
1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea
CID 127594666
2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide
CID 2893881
1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea
CID 11189914
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 135689879
1-(4-chlorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469143
(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108860649
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 7934361
1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea
CID 141158020
1,1-dimethyl-3-(2-nitrophenyl)thiourea
CID 60641037
1-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea (CID 8618828) is 1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea is O=[N+]([O-])c1ccccc1NC(=S)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea?
The InChIKey is IIBNWUPFMZUNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2S2/c15-9-5-7-10(8-6-9)16-13(23)18-19-14(24)17-11-3-1-2-4-12(11)20(21)22/h1-8H,(H2,16,18,23)(H2,17,19,24).
What are the key properties of 1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea?
1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea has a molecular weight of 381.87 g/mol, XLogP of 3.44, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 8618828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).