1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea

C16H26N2O2S — CID 72892776

IUPAC1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea
SMILESCSc1ccccc1NC(=O)NC(C)CCCC(C)(C)O
InChIInChI=1S/C16H26N2O2S/c1-12(8-7-11-16(2,3)20)17-15(19)18-13-9-5-6-10-14(13)21-4/h5-6,9-10,12,20H,7-8,11H2,1-4H3,(H2,17,18,19)
InChIKeyDPPCMUULHMOTDP-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.86
Rot. Bonds7

About 1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea

1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea (PubChem CID 72892776) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea
PubChem CID72892776
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea
SMILESCSc1ccccc1NC(=O)NC(C)CCCC(C)(C)O
InChIInChI=1S/C16H26N2O2S/c1-12(8-7-11-16(2,3)20)17-15(19)18-13-9-5-6-10-14(13)21-4/h5-6,9-10,12,20H,7-8,11H2,1-4H3,(H2,17,18,19)
InChIKeyDPPCMUULHMOTDP-UHFFFAOYSA-N
XLogP3.86
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylsulfanylphenyl)-3-propan-2-ylurea
CID 23548353
1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea
CID 58607472
1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea
CID 111925837
2-methyl-3-(methylamino)-N-(2-methylsulfanylphenyl)propanamide
CID 79196419
(2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 107642413
2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid
CID 107642342
5-[(2-aminophenyl)carbamoylamino]hexanoic acid
CID 82848077
1-[2-(difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea
CID 47032909
2-methyl-3-(methylamino)-N-(2-methylsulfanylphenyl)propanamide;hydrochloride
CID 119674747
(2R)-N-benzyl-2-[(2-methylsulfanylphenyl)carbamoylamino]propanamide
CID 94652235
3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 107642376
1-(3-hydroxypropyl)-3-(2-methylsulfanylphenyl)urea
CID 110890577

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea?
The IUPAC name of 1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea (CID 72892776) is 1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea is CSc1ccccc1NC(=O)NC(C)CCCC(C)(C)O.
What is the InChIKey of 1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea?
The InChIKey is DPPCMUULHMOTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-12(8-7-11-16(2,3)20)17-15(19)18-13-9-5-6-10-14(13)21-4/h5-6,9-10,12,20H,7-8,11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea?
1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea has a molecular weight of 310.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea is sourced from PubChem (CID 72892776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).