1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea

C15H24N2OS — CID 58607472

IUPAC1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea
SMILESCCCC(CCC)NC(=O)Nc1ccccc1SC
InChIInChI=1S/C15H24N2OS/c1-4-8-12(9-5-2)16-15(18)17-13-10-6-7-11-14(13)19-3/h6-7,10-12H,4-5,8-9H2,1-3H3,(H2,16,17,18)
InChIKeyCLDKPNCDHXWDMN-UHFFFAOYSA-N
MW280.44 g/mol
LogP4.50
Rot. Bonds7

About 1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea

1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea (PubChem CID 58607472) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea
PubChem CID58607472
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea
SMILESCCCC(CCC)NC(=O)Nc1ccccc1SC
InChIInChI=1S/C15H24N2OS/c1-4-8-12(9-5-2)16-15(18)17-13-10-6-7-11-14(13)19-3/h6-7,10-12H,4-5,8-9H2,1-3H3,(H2,16,17,18)
InChIKeyCLDKPNCDHXWDMN-UHFFFAOYSA-N
XLogP4.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylsulfanylphenyl)-3-propan-2-ylurea
CID 23548353
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(2S)-3-hydroxy-2-[(2-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 107642413
2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid
CID 107642342
1-[2-(difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea
CID 47032909
1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea
CID 108888275
1-(6-hydroxy-6-methylheptan-2-yl)-3-(2-methylsulfanylphenyl)urea
CID 72892776
1-(2-methylsulfanylphenyl)-3-phenylurea
CID 966909
1-benzyl-3-(2-methylsulfanylphenyl)urea
CID 47125363
2-butylsulfanyl-N-(2-methylsulfanylphenyl)propanamide
CID 78762081
(2R)-N-benzyl-2-[(2-methylsulfanylphenyl)carbamoylamino]propanamide
CID 94652235
1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea
CID 110890916

Frequently Asked Questions

What is the IUPAC name of 1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea?
The IUPAC name of 1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea (CID 58607472) is 1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea?
The canonical SMILES for 1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea is CCCC(CCC)NC(=O)Nc1ccccc1SC.
What is the InChIKey of 1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea?
The InChIKey is CLDKPNCDHXWDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-4-8-12(9-5-2)16-15(18)17-13-10-6-7-11-14(13)19-3/h6-7,10-12H,4-5,8-9H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea?
1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea has a molecular weight of 280.44 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea is sourced from PubChem (CID 58607472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).