1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea

C20H27ClN4O2S — CID 22945850

IUPAC1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
SMILESCc1ccc(NC(=S)NC2CCCCN(CC(=O)N3CCCC3)C2=O)cc1Cl
InChIInChI=1S/C20H27ClN4O2S/c1-14-7-8-15(12-16(14)21)22-20(28)23-17-6-2-3-11-25(19(17)27)13-18(26)24-9-4-5-10-24/h7-8,12,17H,2-6,9-11,13H2,1H3,(H2,22,23,28)
InChIKeyOQVBWPXUIOZKPM-UHFFFAOYSA-N
MW422.98 g/mol
LogP2.94
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea

1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea (PubChem CID 22945850) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
PubChem CID22945850
Molecular FormulaC20H27ClN4O2S
Molecular Weight422.98 g/mol
Exact Mass422.15
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
SMILESCc1ccc(NC(=S)NC2CCCCN(CC(=O)N3CCCC3)C2=O)cc1Cl
InChIInChI=1S/C20H27ClN4O2S/c1-14-7-8-15(12-16(14)21)22-20(28)23-17-6-2-3-11-25(19(17)27)13-18(26)24-9-4-5-10-24/h7-8,12,17H,2-6,9-11,13H2,1H3,(H2,22,23,28)
InChIKeyOQVBWPXUIOZKPM-UHFFFAOYSA-N
XLogP2.94
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945861
1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 59873473
1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 59969976
1-(2-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945833
1-(3-iodophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945856
2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide
CID 59873509
N-(3-chloro-4-methylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942043
(3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 70033140
1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 159523652
2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile
CID 59049442
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329
methyl (Z)-3-[(3-chloro-1H-indol-6-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoate
CID 59049425

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea (CID 22945850) is 1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea is Cc1ccc(NC(=S)NC2CCCCN(CC(=O)N3CCCC3)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea?
The InChIKey is OQVBWPXUIOZKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2S/c1-14-7-8-15(12-16(14)21)22-20(28)23-17-6-2-3-11-25(19(17)27)13-18(26)24-9-4-5-10-24/h7-8,12,17H,2-6,9-11,13H2,1H3,(H2,22,23,28).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea has a molecular weight of 422.98 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea is sourced from PubChem (CID 22945850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).