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

C20H28N4O2S — CID 25138134

IUPAC1-(3-methylphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
SMILESCc1cccc(NC(=S)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIInChI=1S/C20H28N4O2S/c1-15-7-6-8-16(13-15)21-20(27)22-17-9-2-3-12-24(19(17)26)14-18(25)23-10-4-5-11-23/h6-8,13,17H,2-5,9-12,14H2,1H3,(H2,21,22,27)/t17-/m0/s1
InChIKeyROBFJTHBLVFFRU-KRWDZBQOSA-N
MW388.54 g/mol
LogP2.28
Rot. Bonds4

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

1-(3-methylphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea (PubChem CID 25138134) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
PubChem CID25138134
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name1-(3-methylphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
SMILESCc1cccc(NC(=S)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIInChI=1S/C20H28N4O2S/c1-15-7-6-8-16(13-15)21-20(27)22-17-9-2-3-12-24(19(17)26)14-18(25)23-10-4-5-11-23/h6-8,13,17H,2-5,9-12,14H2,1H3,(H2,21,22,27)/t17-/m0/s1
InChIKeyROBFJTHBLVFFRU-KRWDZBQOSA-N
XLogP2.28
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea (CID 25138134) is 1-(3-methylphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea is Cc1cccc(NC(=S)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea?
The InChIKey is ROBFJTHBLVFFRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-15-7-6-8-16(13-15)21-20(27)22-17-9-2-3-12-24(19(17)26)14-18(25)23-10-4-5-11-23/h6-8,13,17H,2-5,9-12,14H2,1H3,(H2,21,22,27)/t17-/m0/s1.
What are the key properties of 1-(3-methylphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea?
1-(3-methylphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea has a molecular weight of 388.54 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea is sourced from PubChem (CID 25138134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).