1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea

C17H21N5OS — CID 125130723

IUPAC1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESC[C@H](CC#N)Sc1ccccc1NC(=O)N[C@@H](C)c1cnn(C)c1
InChIInChI=1S/C17H21N5OS/c1-12(8-9-18)24-16-7-5-4-6-15(16)21-17(23)20-13(2)14-10-19-22(3)11-14/h4-7,10-13H,8H2,1-3H3,(H2,20,21,23)/t12-,13+/m1/s1
InChIKeyOTFXEUSTEDYQTD-OLZOCXBDSA-N
MW343.46 g/mol
LogP3.70
Rot. Bonds6

About 1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea

1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 125130723) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID125130723
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESC[C@H](CC#N)Sc1ccccc1NC(=O)N[C@@H](C)c1cnn(C)c1
InChIInChI=1S/C17H21N5OS/c1-12(8-9-18)24-16-7-5-4-6-15(16)21-17(23)20-13(2)14-10-19-22(3)11-14/h4-7,10-13H,8H2,1-3H3,(H2,20,21,23)/t12-,13+/m1/s1
InChIKeyOTFXEUSTEDYQTD-OLZOCXBDSA-N
XLogP3.70
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea
CID 99713940
1-(2,3-dichlorophenyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 45147163
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 95616754
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-(3-acetylphenyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 45147173
1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122079851
3-amino-2-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-3-phenylpropanamide
CID 119781515
N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 56803588
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-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 95616758

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea (CID 125130723) is 1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea is C[C@H](CC#N)Sc1ccccc1NC(=O)N[C@@H](C)c1cnn(C)c1.
What is the InChIKey of 1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is OTFXEUSTEDYQTD-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-12(8-9-18)24-16-7-5-4-6-15(16)21-17(23)20-13(2)14-10-19-22(3)11-14/h4-7,10-13H,8H2,1-3H3,(H2,20,21,23)/t12-,13+/m1/s1.
What are the key properties of 1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 343.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 125130723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).