1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea

C19H25FN4O2S — CID 59873473

IUPAC1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
SMILESO=C(CN1CCCC[C@H](NC(=S)Nc2ccc(F)cc2)C1=O)N1CCCC1
InChIInChI=1S/C19H25FN4O2S/c20-14-6-8-15(9-7-14)21-19(27)22-16-5-1-2-12-24(18(16)26)13-17(25)23-10-3-4-11-23/h6-9,16H,1-5,10-13H2,(H2,21,22,27)/t16-/m0/s1
InChIKeyFUMIHSQIQVWQBA-INIZCTEOSA-N
MW392.50 g/mol
LogP2.12
Rot. Bonds4

About 1-(4-fluorophenyl)-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 (PubChem CID 59873473) has the molecular formula C19H25FN4O2S and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
PubChem CID59873473
Molecular FormulaC19H25FN4O2S
Molecular Weight392.50 g/mol
Exact Mass392.17
IUPAC Name1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
SMILESO=C(CN1CCCC[C@H](NC(=S)Nc2ccc(F)cc2)C1=O)N1CCCC1
InChIInChI=1S/C19H25FN4O2S/c20-14-6-8-15(9-7-14)21-19(27)22-16-5-1-2-12-24(18(16)26)13-17(25)23-10-3-4-11-23/h6-9,16H,1-5,10-13H2,(H2,21,22,27)/t16-/m0/s1
InChIKeyFUMIHSQIQVWQBA-INIZCTEOSA-N
XLogP2.12
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.12
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-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945850
1-(3-iodophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945856
1-(2-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945833
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-(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
(3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 70033140
3-[[(E)-1-anilino-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 18612616
(3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 70032782
2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide
CID 59873509
(Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile
CID 59049432
(3S)-3-(methylamino)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-2-one
CID 142158964

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea (CID 59873473) is 1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea is O=C(CN1CCCC[C@H](NC(=S)Nc2ccc(F)cc2)C1=O)N1CCCC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea?
The InChIKey is FUMIHSQIQVWQBA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25FN4O2S/c20-14-6-8-15(9-7-14)21-19(27)22-16-5-1-2-12-24(18(16)26)13-17(25)23-10-3-4-11-23/h6-9,16H,1-5,10-13H2,(H2,21,22,27)/t16-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-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 has a molecular weight of 392.50 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea is sourced from PubChem (CID 59873473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).