N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C19H19N5O3S2 — CID 22779082

IUPACN-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1sc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C#N)c1C
InChIInChI=1S/C19H19N5O3S2/c1-11-12(2)29-18(14(11)10-20)22-19(28)21-17(25)13-5-6-15(16(9-13)24(26)27)23-7-3-4-8-23/h5-6,9H,3-4,7-8H2,1-2H3,(H2,21,22,25,28)
InChIKeyTVTIJRVFAHWMCA-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.87
Rot. Bonds4

About N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 22779082) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID22779082
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC NameN-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1sc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C#N)c1C
InChIInChI=1S/C19H19N5O3S2/c1-11-12(2)29-18(14(11)10-20)22-19(28)21-17(25)13-5-6-15(16(9-13)24(26)27)23-7-3-4-8-23/h5-6,9H,3-4,7-8H2,1-2H3,(H2,21,22,25,28)
InChIKeyTVTIJRVFAHWMCA-UHFFFAOYSA-N
XLogP3.87
TPSA111.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274357
N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 40860791
3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 22776436
methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
CID 17103774
N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
ethyl 2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17314652
N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17317325
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 17103439
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17113746
3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide
CID 17114122

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 22779082) is N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is Cc1sc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C#N)c1C.
What is the InChIKey of N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is TVTIJRVFAHWMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-11-12(2)29-18(14(11)10-20)22-19(28)21-17(25)13-5-6-15(16(9-13)24(26)27)23-7-3-4-8-23/h5-6,9H,3-4,7-8H2,1-2H3,(H2,21,22,25,28).
What are the key properties of N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 429.53 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 22779082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).