N-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide

C16H17ClN4O3S — CID 19584823

IUPACN-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide
SMILESCN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)N(NC(=O)C2CC2)C1=S
InChIInChI=1S/C16H17ClN4O3S/c1-20-15(24)12(21(16(20)25)19-14(23)9-2-3-9)8-13(22)18-11-6-4-10(17)5-7-11/h4-7,9,12H,2-3,8H2,1H3,(H,18,22)(H,19,23)
InChIKeyDSNOKIHODFGYCQ-UHFFFAOYSA-N
MW380.86 g/mol
LogP1.54
Rot. Bonds5

About N-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide

N-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide (PubChem CID 19584823) has the molecular formula C16H17ClN4O3S and a molecular weight of 380.86 g/mol. Its IUPAC name is N-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide
PubChem CID19584823
Molecular FormulaC16H17ClN4O3S
Molecular Weight380.86 g/mol
Exact Mass380.07
IUPAC NameN-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide
SMILESCN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)N(NC(=O)C2CC2)C1=S
InChIInChI=1S/C16H17ClN4O3S/c1-20-15(24)12(21(16(20)25)19-14(23)9-2-3-9)8-13(22)18-11-6-4-10(17)5-7-11/h4-7,9,12H,2-3,8H2,1H3,(H,18,22)(H,19,23)
InChIKeyDSNOKIHODFGYCQ-UHFFFAOYSA-N
XLogP1.54
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 3263367
2,4-dichloro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 19585042
4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1345897
4-chloro-N-[(5S)-5-[2-(ethylamino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1263299
4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1263183
4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1046458
N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3756271
methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4518808
N-[(5R)-5-[2-(4-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide
CID 40927258
N-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide
CID 19584967
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide
CID 19584978
N-[(5R)-5-(2-anilino-2-oxoethyl)-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexanamide
CID 41067075

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide (CID 19584823) is N-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide is CN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)N(NC(=O)C2CC2)C1=S.
What is the InChIKey of N-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide?
The InChIKey is DSNOKIHODFGYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3S/c1-20-15(24)12(21(16(20)25)19-14(23)9-2-3-9)8-13(22)18-11-6-4-10(17)5-7-11/h4-7,9,12H,2-3,8H2,1H3,(H,18,22)(H,19,23).
What are the key properties of N-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide?
N-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide has a molecular weight of 380.86 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide is sourced from PubChem (CID 19584823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).