1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea

C20H16N4S — CID 10688822

IUPAC1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea
SMILESN#Cc1ccc(NC(=S)NC(c2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C20H16N4S/c21-13-15-8-10-18(11-9-15)23-20(25)24-19(16-5-2-1-3-6-16)17-7-4-12-22-14-17/h1-12,14,19H,(H2,23,24,25)
InChIKeyUHBMASCQRDOIDH-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.03
Rot. Bonds4

About 1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea

1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea (PubChem CID 10688822) has the molecular formula C20H16N4S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea
PubChem CID10688822
Molecular FormulaC20H16N4S
Molecular Weight344.44 g/mol
Exact Mass344.11
IUPAC Name1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea
SMILESN#Cc1ccc(NC(=S)NC(c2ccccc2)c2cccnc2)cc1
InChIInChI=1S/C20H16N4S/c21-13-15-8-10-18(11-9-15)23-20(25)24-19(16-5-2-1-3-6-16)17-7-4-12-22-14-17/h1-12,14,19H,(H2,23,24,25)
InChIKeyUHBMASCQRDOIDH-UHFFFAOYSA-N
XLogP4.03
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(R)-phenyl(pyridin-4-yl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 9232743
1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea
CID 133215757
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232815
N-[phenyl(pyridin-3-yl)methyl]aniline
CID 59907870
1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2434104
1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9236941
ethane;4-[[(4-methyl-3-pyridinyl)amino]-pyridin-3-ylmethyl]benzonitrile
CID 143520484
1-benzhydryl-3-pyridin-3-ylurea
CID 108864958
4-[1-[[(1R)-1-pyridin-3-ylethyl]amino]ethyl]benzonitrile
CID 81407237
2-[(4-cyanophenyl)-pyridin-3-ylmethyl]benzonitrile
CID 15079840
4-[pyridin-3-yl(pyridin-4-yl)methyl]benzonitrile
CID 14231171

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea?
The IUPAC name of 1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea (CID 10688822) is 1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea is N#Cc1ccc(NC(=S)NC(c2ccccc2)c2cccnc2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea?
The InChIKey is UHBMASCQRDOIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4S/c21-13-15-8-10-18(11-9-15)23-20(25)24-19(16-5-2-1-3-6-16)17-7-4-12-22-14-17/h1-12,14,19H,(H2,23,24,25).
What are the key properties of 1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea?
1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea has a molecular weight of 344.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[phenyl(pyridin-3-yl)methyl]thiourea is sourced from PubChem (CID 10688822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).