1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea

C16H22N4O2S — CID 8654421

IUPAC1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)CN1CCCCCC1=O
InChIInChI=1S/C16H22N4O2S/c1-12-7-4-5-8-13(12)17-16(23)19-18-14(21)11-20-10-6-2-3-9-15(20)22/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,18,21)(H2,17,19,23)
InChIKeyMKJWOHQNAXJCHV-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.72
Rot. Bonds3

About 1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea

1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea (PubChem CID 8654421) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
PubChem CID8654421
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)CN1CCCCCC1=O
InChIInChI=1S/C16H22N4O2S/c1-12-7-4-5-8-13(12)17-16(23)19-18-14(21)11-20-10-6-2-3-9-15(20)22/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,18,21)(H2,17,19,23)
InChIKeyMKJWOHQNAXJCHV-UHFFFAOYSA-N
XLogP1.72
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-carbamothioylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 29276180
1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 8677167
2-methyl-N'-[2-(2-oxopyrrolidin-1-yl)acetyl]benzohydrazide
CID 9224240
1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
CID 8677198
N'-[2-(2-oxoazepan-1-yl)acetyl]-3-phenylpropanehydrazide
CID 9218984
2-(2-oxoazepan-1-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30583518
N-(2-amino-6-methylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 43376211
1-[2-(2-methylphenyl)-2-oxoethyl]azocan-2-one
CID 62019552
N-(4-chloro-2-methylphenyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 86930614
4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide
CID 9186151
2-(4-fluorophenyl)-N'-[2-(2-oxoazocan-1-yl)acetyl]acetohydrazide
CID 55738531
methyl 2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 43406096

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea (CID 8654421) is 1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea is Cc1ccccc1NC(=S)NNC(=O)CN1CCCCCC1=O.
What is the InChIKey of 1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea?
The InChIKey is MKJWOHQNAXJCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-12-7-4-5-8-13(12)17-16(23)19-18-14(21)11-20-10-6-2-3-9-15(20)22/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,18,21)(H2,17,19,23).
What are the key properties of 1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea?
1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea has a molecular weight of 334.44 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 8654421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).