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

C17H24N4O2S — CID 8677167

IUPAC1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
SMILESO=C(CN1CCCCCC1=O)NNC(=S)NCCc1ccccc1
InChIInChI=1S/C17H24N4O2S/c22-15(13-21-12-6-2-5-9-16(21)23)19-20-17(24)18-11-10-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2,(H,19,22)(H2,18,20,24)
InChIKeyKSLAEHNOUAFHFX-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.13
Rot. Bonds5

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

1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea (PubChem CID 8677167) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
PubChem CID8677167
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
SMILESO=C(CN1CCCCCC1=O)NNC(=S)NCCc1ccccc1
InChIInChI=1S/C17H24N4O2S/c22-15(13-21-12-6-2-5-9-16(21)23)19-20-17(24)18-11-10-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2,(H,19,22)(H2,18,20,24)
InChIKeyKSLAEHNOUAFHFX-UHFFFAOYSA-N
XLogP1.13
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.13
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-(2-oxoazepan-1-yl)acetyl]-3-phenylpropanehydrazide
CID 9218984
1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
CID 8677198
N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-(2-oxoazepan-1-yl)acetamide
CID 142011046
1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
CID 8654421
2-(2-oxoazepan-1-yl)-N-phenylmethoxyacetamide
CID 47116839
N-(3-benzylsulfanylpropyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 74239482
2-(4-fluorophenyl)-N'-[2-(2-oxoazocan-1-yl)acetyl]acetohydrazide
CID 55738531
N-[2-oxo-2-[2-[2-(2-oxoazepan-1-yl)acetyl]hydrazinyl]ethyl]furan-2-carboxamide
CID 9218953
2-(2-oxopyrrolidin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 47111292
3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide
CID 9218962
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 8627449
2-(2-oxopiperidin-1-yl)-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 78863989

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea (CID 8677167) is 1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea is O=C(CN1CCCCCC1=O)NNC(=S)NCCc1ccccc1.
What is the InChIKey of 1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea?
The InChIKey is KSLAEHNOUAFHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c22-15(13-21-12-6-2-5-9-16(21)23)19-20-17(24)18-11-10-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2,(H,19,22)(H2,18,20,24).
What are the key properties of 1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea?
1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea has a molecular weight of 348.47 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 8677167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).