1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea

C17H25N3O2S — CID 95572654

IUPAC1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCCSc1ccc([C@@H](C)NC(=O)N[C@H]2CCCCNC2=O)cc1
InChIInChI=1S/C17H25N3O2S/c1-3-23-14-9-7-13(8-10-14)12(2)19-17(22)20-15-6-4-5-11-18-16(15)21/h7-10,12,15H,3-6,11H2,1-2H3,(H,18,21)(H2,19,20,22)/t12-,15+/m1/s1
InChIKeyXRKJIANCWBFNOH-DOMZBBRYSA-N
MW335.47 g/mol
LogP2.83
Rot. Bonds5

About 1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea

1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea (PubChem CID 95572654) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea
PubChem CID95572654
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCCSc1ccc([C@@H](C)NC(=O)N[C@H]2CCCCNC2=O)cc1
InChIInChI=1S/C17H25N3O2S/c1-3-23-14-9-7-13(8-10-14)12(2)19-17(22)20-15-6-4-5-11-18-16(15)21/h7-10,12,15H,3-6,11H2,1-2H3,(H,18,21)(H2,19,20,22)/t12-,15+/m1/s1
InChIKeyXRKJIANCWBFNOH-DOMZBBRYSA-N
XLogP2.83
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-ethylsulfanylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 119318058
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
CID 71893352
1-[1-(1-benzothiophen-3-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
CID 56781503
2-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 62094367
3-[1-(4-methylsulfanylphenyl)ethylamino]piperidin-2-one
CID 62094294
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]azepan-2-one
CID 81347826
1-cyclopentyl-3-[(1R)-1-(4-methylsulfanylphenyl)ethyl]urea
CID 38268942
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one
CID 81354601
3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one
CID 81360127
1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 95601510
[4-[1-[(2-oxopiperidin-3-yl)amino]ethyl]phenyl]urea
CID 62093224
1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 124888833

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea (CID 95572654) is 1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea is CCSc1ccc([C@@H](C)NC(=O)N[C@H]2CCCCNC2=O)cc1.
What is the InChIKey of 1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The InChIKey is XRKJIANCWBFNOH-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-3-23-14-9-7-13(8-10-14)12(2)19-17(22)20-15-6-4-5-11-18-16(15)21/h7-10,12,15H,3-6,11H2,1-2H3,(H,18,21)(H2,19,20,22)/t12-,15+/m1/s1.
What are the key properties of 1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea has a molecular weight of 335.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 95572654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).