1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea

C19H21N3S — CID 100661906

IUPAC1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea
SMILESC[C@H](CCc1ccccc1)NC(=S)Nc1ccc(CC#N)cc1
InChIInChI=1S/C19H21N3S/c1-15(7-8-16-5-3-2-4-6-16)21-19(23)22-18-11-9-17(10-12-18)13-14-20/h2-6,9-12,15H,7-8,13H2,1H3,(H2,21,22,23)/t15-/m1/s1
InChIKeyWOHSSGGUDMOGHU-OAHLLOKOSA-N
MW323.47 g/mol
LogP4.06
Rot. Bonds6

About 1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea

1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea (PubChem CID 100661906) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea
PubChem CID100661906
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea
SMILESC[C@H](CCc1ccccc1)NC(=S)Nc1ccc(CC#N)cc1
InChIInChI=1S/C19H21N3S/c1-15(7-8-16-5-3-2-4-6-16)21-19(23)22-18-11-9-17(10-12-18)13-14-20/h2-6,9-12,15H,7-8,13H2,1H3,(H2,21,22,23)/t15-/m1/s1
InChIKeyWOHSSGGUDMOGHU-OAHLLOKOSA-N
XLogP4.06
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100662034
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651838
1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579870
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 92534616
1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 8668898
N-[4-(cyanomethyl)phenyl]-2-phenylpropanamide
CID 104916745
1-[4-(cyanomethyl)phenyl]-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 133154409
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 100729537
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100566959
1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea
CID 100582036

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea (CID 100661906) is 1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea is C[C@H](CCc1ccccc1)NC(=S)Nc1ccc(CC#N)cc1.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The InChIKey is WOHSSGGUDMOGHU-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21N3S/c1-15(7-8-16-5-3-2-4-6-16)21-19(23)22-18-11-9-17(10-12-18)13-14-20/h2-6,9-12,15H,7-8,13H2,1H3,(H2,21,22,23)/t15-/m1/s1.
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea?
1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea has a molecular weight of 323.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea is sourced from PubChem (CID 100661906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).