1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea

C15H17N5OS — CID 99713940

IUPAC1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea
SMILESC[C@@H](CC#N)Sc1ccccc1NC(=O)Nc1ccn(C)n1
InChIInChI=1S/C15H17N5OS/c1-11(7-9-16)22-13-6-4-3-5-12(13)17-15(21)18-14-8-10-20(2)19-14/h3-6,8,10-11H,7H2,1-2H3,(H2,17,18,19,21)/t11-/m0/s1
InChIKeyAAAVOJPQYPRRMX-NSHDSACASA-N
MW315.40 g/mol
LogP3.46
Rot. Bonds5

About 1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea

1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea (PubChem CID 99713940) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea
PubChem CID99713940
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea
SMILESC[C@@H](CC#N)Sc1ccccc1NC(=O)Nc1ccn(C)n1
InChIInChI=1S/C15H17N5OS/c1-11(7-9-16)22-13-6-4-3-5-12(13)17-15(21)18-14-8-10-20(2)19-14/h3-6,8,10-11H,7H2,1-2H3,(H2,17,18,19,21)/t11-/m0/s1
InChIKeyAAAVOJPQYPRRMX-NSHDSACASA-N
XLogP3.46
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 125130723
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 95616754
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 95616758
N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 56803588
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 97313247
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 97313258
1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122079851
1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079849
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 97313343
N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 75467218
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 97313264
3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile
CID 122156961

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea?
The IUPAC name of 1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea (CID 99713940) is 1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea is C[C@@H](CC#N)Sc1ccccc1NC(=O)Nc1ccn(C)n1.
What is the InChIKey of 1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea?
The InChIKey is AAAVOJPQYPRRMX-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N5OS/c1-11(7-9-16)22-13-6-4-3-5-12(13)17-15(21)18-14-8-10-20(2)19-14/h3-6,8,10-11H,7H2,1-2H3,(H2,17,18,19,21)/t11-/m0/s1.
What are the key properties of 1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea?
1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea has a molecular weight of 315.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 99713940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).