1-[(1S)-2-cyano-1-phenylethyl]-3-(2,5-dichlorophenyl)urea

C16H13Cl2N3O — CID 96536528

IUPAC1-[(1S)-2-cyano-1-phenylethyl]-3-(2,5-dichlorophenyl)urea
SMILESN#CC[C@H](NC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C16H13Cl2N3O/c17-12-6-7-13(18)15(10-12)21-16(22)20-14(8-9-19)11-4-2-1-3-5-11/h1-7,10,14H,8H2,(H2,20,21,22)/t14-/m0/s1
InChIKeyLNPBFPWYXGAYIV-AWEZNQCLSA-N
MW334.21 g/mol
LogP4.77
Rot. Bonds4

About 1-[(1S)-2-cyano-1-phenylethyl]-3-(2,5-dichlorophenyl)urea

1-[(1S)-2-cyano-1-phenylethyl]-3-(2,5-dichlorophenyl)urea (PubChem CID 96536528) has the molecular formula C16H13Cl2N3O and a molecular weight of 334.21 g/mol. Its IUPAC name is 1-[(1S)-2-cyano-1-phenylethyl]-3-(2,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-2-cyano-1-phenylethyl]-3-(2,5-dichlorophenyl)urea
PubChem CID96536528
Molecular FormulaC16H13Cl2N3O
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name1-[(1S)-2-cyano-1-phenylethyl]-3-(2,5-dichlorophenyl)urea
SMILESN#CC[C@H](NC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C16H13Cl2N3O/c17-12-6-7-13(18)15(10-12)21-16(22)20-14(8-9-19)11-4-2-1-3-5-11/h1-7,10,14H,8H2,(H2,20,21,22)/t14-/m0/s1
InChIKeyLNPBFPWYXGAYIV-AWEZNQCLSA-N
XLogP4.77
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dichlorophenyl)-3-(1,3-dihydroxypropan-2-yl)urea
CID 65313053
1-benzhydryl-3-(5-chloro-2-hydroxyphenyl)urea
CID 108867456
3-amino-N-(2,5-dichlorophenyl)-2-methyl-3-phenylpropanamide
CID 80546727
1-(4-chloro-2-methylphenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111452600
1-(2,5-dichlorophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023669
1-(1-aminobutan-2-yl)-3-(2,5-dichlorophenyl)urea
CID 65193306
1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 63224591
1-(4-chloro-2-fluorophenyl)-3-(4-hydroxy-1-phenylbutyl)urea
CID 111452677
2,5-dichloro-N-(2-chloro-1-phenylethyl)benzamide
CID 114300057
(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
CID 107564807
1-(2,5-dichlorophenyl)-3-(3-oxobutan-2-yl)urea
CID 64994195
1-[2-(aminomethyl)phenyl]-3-(2,5-dichlorophenyl)urea
CID 64895840

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-cyano-1-phenylethyl]-3-(2,5-dichlorophenyl)urea?
The IUPAC name of 1-[(1S)-2-cyano-1-phenylethyl]-3-(2,5-dichlorophenyl)urea (CID 96536528) is 1-[(1S)-2-cyano-1-phenylethyl]-3-(2,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[(1S)-2-cyano-1-phenylethyl]-3-(2,5-dichlorophenyl)urea?
The canonical SMILES for 1-[(1S)-2-cyano-1-phenylethyl]-3-(2,5-dichlorophenyl)urea is N#CC[C@H](NC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1.
What is the InChIKey of 1-[(1S)-2-cyano-1-phenylethyl]-3-(2,5-dichlorophenyl)urea?
The InChIKey is LNPBFPWYXGAYIV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13Cl2N3O/c17-12-6-7-13(18)15(10-12)21-16(22)20-14(8-9-19)11-4-2-1-3-5-11/h1-7,10,14H,8H2,(H2,20,21,22)/t14-/m0/s1.
What are the key properties of 1-[(1S)-2-cyano-1-phenylethyl]-3-(2,5-dichlorophenyl)urea?
1-[(1S)-2-cyano-1-phenylethyl]-3-(2,5-dichlorophenyl)urea has a molecular weight of 334.21 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-cyano-1-phenylethyl]-3-(2,5-dichlorophenyl)urea is sourced from PubChem (CID 96536528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).