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

C19H16BrN3S — CID 9236941

IUPAC1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea
SMILESS=C(Nc1cccc(Br)c1)N[C@H](c1ccccc1)c1ccncc1
InChIInChI=1S/C19H16BrN3S/c20-16-7-4-8-17(13-16)22-19(24)23-18(14-5-2-1-3-6-14)15-9-11-21-12-10-15/h1-13,18H,(H2,22,23,24)/t18-/m1/s1
InChIKeyCRGAHKRSKBBGLP-GOSISDBHSA-N
MW398.33 g/mol
LogP4.92
Rot. Bonds4

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

1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea (PubChem CID 9236941) has the molecular formula C19H16BrN3S and a molecular weight of 398.33 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea
PubChem CID9236941
Molecular FormulaC19H16BrN3S
Molecular Weight398.33 g/mol
Exact Mass397.02
IUPAC Name1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea
SMILESS=C(Nc1cccc(Br)c1)N[C@H](c1ccccc1)c1ccncc1
InChIInChI=1S/C19H16BrN3S/c20-16-7-4-8-17(13-16)22-19(24)23-18(14-5-2-1-3-6-14)15-9-11-21-12-10-15/h1-13,18H,(H2,22,23,24)/t18-/m1/s1
InChIKeyCRGAHKRSKBBGLP-GOSISDBHSA-N
XLogP4.92
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.92
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-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726609
1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
CID 133215701
1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747302
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232815
1-[(R)-phenyl(pyridin-4-yl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 9232743
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 100726368
N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 17252411
1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232692
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-methylphenyl)thiourea
CID 9216074

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea (CID 9236941) is 1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea is S=C(Nc1cccc(Br)c1)N[C@H](c1ccccc1)c1ccncc1.
What is the InChIKey of 1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea?
The InChIKey is CRGAHKRSKBBGLP-GOSISDBHSA-N. The full InChI is InChI=1S/C19H16BrN3S/c20-16-7-4-8-17(13-16)22-19(24)23-18(14-5-2-1-3-6-14)15-9-11-21-12-10-15/h1-13,18H,(H2,22,23,24)/t18-/m1/s1.
What are the key properties of 1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea?
1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea has a molecular weight of 398.33 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea is sourced from PubChem (CID 9236941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).