1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea

C21H17N3S2 — CID 100559177

IUPAC1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea
SMILESS=C(Nc1ccc2sncc2c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17N3S2/c25-21(23-18-11-12-19-17(13-18)14-22-26-19)24-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,20H,(H2,23,24,25)
InChIKeyIGPHNNNYUJHTGH-UHFFFAOYSA-N
MW375.52 g/mol
LogP5.37
Rot. Bonds4

About 1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea

1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea (PubChem CID 100559177) has the molecular formula C21H17N3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea.

Molecular Properties

Compound Name1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea
PubChem CID100559177
Molecular FormulaC21H17N3S2
Molecular Weight375.52 g/mol
Exact Mass375.09
IUPAC Name1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea
SMILESS=C(Nc1ccc2sncc2c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17N3S2/c25-21(23-18-11-12-19-17(13-18)14-22-26-19)24-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,20H,(H2,23,24,25)
InChIKeyIGPHNNNYUJHTGH-UHFFFAOYSA-N
XLogP5.37
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.37
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-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea
CID 100559231
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-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9236941
1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 100726368
1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216282
N-propan-2-yl-1,2-benzothiazol-5-amine
CID 131106528
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-methylphenyl)thiourea
CID 9216074
1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2434104

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea?
The IUPAC name of 1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea (CID 100559177) is 1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea.
What is the SMILES notation for 1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea?
The canonical SMILES for 1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea is S=C(Nc1ccc2sncc2c1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea?
The InChIKey is IGPHNNNYUJHTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3S2/c25-21(23-18-11-12-19-17(13-18)14-22-26-19)24-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,20H,(H2,23,24,25).
What are the key properties of 1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea?
1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea has a molecular weight of 375.52 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea is sourced from PubChem (CID 100559177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).