3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea

C13H16ClN3OS — CID 97048359

IUPAC3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea
SMILESCSc1c(Cl)cccc1NC(=O)N(C)[C@H](C)CC#N
InChIInChI=1S/C13H16ClN3OS/c1-9(7-8-15)17(2)13(18)16-11-6-4-5-10(14)12(11)19-3/h4-6,9H,7H2,1-3H3,(H,16,18)/t9-/m1/s1
InChIKeyYDWDVDHSXJNNDS-SECBINFHSA-N
MW297.81 g/mol
LogP3.83
Rot. Bonds4

About 3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea

3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea (PubChem CID 97048359) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea
PubChem CID97048359
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea
SMILESCSc1c(Cl)cccc1NC(=O)N(C)[C@H](C)CC#N
InChIInChI=1S/C13H16ClN3OS/c1-9(7-8-15)17(2)13(18)16-11-6-4-5-10(14)12(11)19-3/h4-6,9H,7H2,1-3H3,(H,16,18)/t9-/m1/s1
InChIKeyYDWDVDHSXJNNDS-SECBINFHSA-N
XLogP3.83
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea
CID 97320188
1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 63224591
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid
CID 107274078
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea
CID 97048245
2-chloro-6-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 104553093
5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid
CID 63228759
4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228803
2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 65349900
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 63224865

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea?
The IUPAC name of 3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea (CID 97048359) is 3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea.
What is the SMILES notation for 3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea?
The canonical SMILES for 3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea is CSc1c(Cl)cccc1NC(=O)N(C)[C@H](C)CC#N.
What is the InChIKey of 3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea?
The InChIKey is YDWDVDHSXJNNDS-SECBINFHSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-9(7-8-15)17(2)13(18)16-11-6-4-5-10(14)12(11)19-3/h4-6,9H,7H2,1-3H3,(H,16,18)/t9-/m1/s1.
What are the key properties of 3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea?
3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea has a molecular weight of 297.81 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea is sourced from PubChem (CID 97048359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).