4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide

C13H17N3OS — CID 102846819

IUPAC4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide
SMILESCN1CCCN(C(=S)Nc2ccccc2)CC1=O
InChIInChI=1S/C13H17N3OS/c1-15-8-5-9-16(10-12(15)17)13(18)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,14,18)
InChIKeyLDOSUDYLNNNQMR-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.55
Rot. Bonds1

About 4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide

4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide (PubChem CID 102846819) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide
PubChem CID102846819
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide
SMILESCN1CCCN(C(=S)Nc2ccccc2)CC1=O
InChIInChI=1S/C13H17N3OS/c1-15-8-5-9-16(10-12(15)17)13(18)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,14,18)
InChIKeyLDOSUDYLNNNQMR-UHFFFAOYSA-N
XLogP1.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
4-(2-amino-2-phenylacetyl)-1-methyl-1,4-diazepan-2-one
CID 102888815
2-(1,3-dimethyl-1,3-diazinan-2-ylidene)-N,N'-diphenylpropanediamide
CID 102423060
N-phenyl-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 5101723
4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888793
2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide
CID 115687514
N-phenyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627654
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749
N-phenylmorpholine-4-carbothioamide
CID 139054920
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
1,2-dimethyl-N-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carbothioamide
CID 54775678
14-methyl-2-oxo-N-phenyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carbothioamide
CID 4205477

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide (CID 102846819) is 4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide is CN1CCCN(C(=S)Nc2ccccc2)CC1=O.
What is the InChIKey of 4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide?
The InChIKey is LDOSUDYLNNNQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-15-8-5-9-16(10-12(15)17)13(18)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,14,18).
What are the key properties of 4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide?
4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide has a molecular weight of 263.37 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 102846819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).