N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-4-phenylbenzamide

C21H18N2O2S — CID 1014365

IUPACN-[[3-(hydroxymethyl)phenyl]carbamothioyl]-4-phenylbenzamide
SMILESO=C(NC(=S)Nc1cccc(CO)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H18N2O2S/c24-14-15-5-4-8-19(13-15)22-21(26)23-20(25)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,24H,14H2,(H2,22,23,25,26)
InChIKeyJBJANFNKRULZHU-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.97
Rot. Bonds4

About N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-4-phenylbenzamide

N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-4-phenylbenzamide (PubChem CID 1014365) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[3-(hydroxymethyl)phenyl]carbamothioyl]-4-phenylbenzamide
PubChem CID1014365
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC NameN-[[3-(hydroxymethyl)phenyl]carbamothioyl]-4-phenylbenzamide
SMILESO=C(NC(=S)Nc1cccc(CO)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H18N2O2S/c24-14-15-5-4-8-19(13-15)22-21(26)23-20(25)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,24H,14H2,(H2,22,23,25,26)
InChIKeyJBJANFNKRULZHU-UHFFFAOYSA-N
XLogP3.97
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-({[(2,2-Dimethylpropanoyl)amino]carbonothioyl}amino)benzoic acid
CID 890171
2-[3-(Naphthalene-2-carbonyl)-thioureido]-benzoic acid
CID 951453
N-[(4-hydroxyphenyl)carbamothioyl]-4-phenylbenzamide
CID 833376
4-phenyl-N-(phenylcarbamothioyl)benzamide
CID 884094
3-(3-([1,1'-Biphenyl]-4-carbonyl)thioureido)benzoic acid
CID 1327076
3-{[([1,1'-Biphenyl]-3-Yl)carbamoyl]amino}benzoic Acid
CID 121493966
3-(Naphthalene-2-carbonylcarbamothioylamino)benzoic acid
CID 802651
2-Methyl-3-{[(phenylacetyl)carbamothioyl]amino}benzoic acid
CID 803565
3-({[(1-Naphthylacetyl)amino]carbonothioyl}amino)benzoic acid
CID 1302088
3-{[(Diphenylacetyl)carbamothioyl]amino}-2-methylbenzoic acid
CID 1329154
2-Chloro-5-{[(diphenylacetyl)carbamothioyl]amino}benzoic acid
CID 1329168
3-{[(Diphenylacetyl)carbamothioyl]amino}-4-methylbenzoic acid
CID 2295216

Frequently Asked Questions

What is the IUPAC name of N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-4-phenylbenzamide (CID 1014365) is N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-4-phenylbenzamide is O=C(NC(=S)Nc1cccc(CO)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-4-phenylbenzamide?
The InChIKey is JBJANFNKRULZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c24-14-15-5-4-8-19(13-15)22-21(26)23-20(25)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,24H,14H2,(H2,22,23,25,26).
What are the key properties of N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-4-phenylbenzamide?
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-4-phenylbenzamide has a molecular weight of 362.45 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 1014365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).