1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea

C13H12ClN5O3S — CID 118706626

IUPAC1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN5O3S/c1-18-7-10(19(21)22)6-11(18)12(20)16-17-13(23)15-9-4-2-8(14)3-5-9/h2-7H,1H3,(H,16,20)(H2,15,17,23)
InChIKeyJBEJHDRCSOHWMN-UHFFFAOYSA-N
MW353.79 g/mol
LogP2.22
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea

1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea (PubChem CID 118706626) has the molecular formula C13H12ClN5O3S and a molecular weight of 353.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea
PubChem CID118706626
Molecular FormulaC13H12ClN5O3S
Molecular Weight353.79 g/mol
Exact Mass353.03
IUPAC Name1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN5O3S/c1-18-7-10(19(21)22)6-11(18)12(20)16-17-13(23)15-9-4-2-8(14)3-5-9/h2-7H,1H3,(H,16,20)(H2,15,17,23)
InChIKeyJBEJHDRCSOHWMN-UHFFFAOYSA-N
XLogP2.22
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-chlorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469143
1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8017344
N-(6-chloro-2-pyridinyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115683304
1-methyl-4-nitro-N-(1H-pyrazol-5-yl)pyrrole-2-carboxamide
CID 61393253
N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102127
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 59440204
N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102003
1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8616415
1-[(4-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8668718
N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 43599966
1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea
CID 8618828

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea (CID 118706626) is 1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea is Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea?
The InChIKey is JBEJHDRCSOHWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O3S/c1-18-7-10(19(21)22)6-11(18)12(20)16-17-13(23)15-9-4-2-8(14)3-5-9/h2-7H,1H3,(H,16,20)(H2,15,17,23).
What are the key properties of 1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea?
1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea has a molecular weight of 353.79 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]thiourea is sourced from PubChem (CID 118706626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).