1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea

C18H27N3O2S — CID 95601510

IUPAC1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCc1cc(SC(C)(C)C)ccc1NC(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C18H27N3O2S/c1-12-11-13(24-18(2,3)4)8-9-14(12)20-17(23)21-15-7-5-6-10-19-16(15)22/h8-9,11,15H,5-7,10H2,1-4H3,(H,19,22)(H2,20,21,23)/t15-/m0/s1
InChIKeyQPQVXPZNFFONLU-HNNXBMFYSA-N
MW349.50 g/mol
LogP3.68
Rot. Bonds3

About 1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea

1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea (PubChem CID 95601510) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea
PubChem CID95601510
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCc1cc(SC(C)(C)C)ccc1NC(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C18H27N3O2S/c1-12-11-13(24-18(2,3)4)8-9-14(12)20-17(23)21-15-7-5-6-10-19-16(15)22/h8-9,11,15H,5-7,10H2,1-4H3,(H,19,22)(H2,20,21,23)/t15-/m0/s1
InChIKeyQPQVXPZNFFONLU-HNNXBMFYSA-N
XLogP3.68
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea with MolForge

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Related Compounds

1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 51961629
N-[2-methyl-4-[[(3R)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 25344003
1-(4-tert-butylsulfanyl-2-methylphenyl)-3-(2,4-dioxoimidazolidin-1-yl)urea
CID 86807550
N-(4-tert-butylsulfanyl-2-methylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119765619
1-(2-fluoro-4-propan-2-yloxyphenyl)-3-[(3R)-2-oxoazepan-3-yl]urea
CID 95601505
3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 63188170
1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 97311916
1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94030553
1-(4-chlorophenyl)-3-(2-oxoazepan-3-yl)urea
CID 2805571
1-[(1R)-1-(4-ethylsulfanylphenyl)ethyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 95572654
3-(4-tert-butylsulfanyl-2-methylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859220
(3R)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 95330022

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea (CID 95601510) is 1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea is Cc1cc(SC(C)(C)C)ccc1NC(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of 1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
The InChIKey is QPQVXPZNFFONLU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-12-11-13(24-18(2,3)4)8-9-14(12)20-17(23)21-15-7-5-6-10-19-16(15)22/h8-9,11,15H,5-7,10H2,1-4H3,(H,19,22)(H2,20,21,23)/t15-/m0/s1.
What are the key properties of 1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea has a molecular weight of 349.50 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 95601510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).