N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide

C21H19N3OS — CID 26164526

IUPACN-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
SMILESCc1cccc(NC(=O)c2cccc(NC(=S)Nc3ccccc3)c2)c1
InChIInChI=1S/C21H19N3OS/c1-15-7-5-11-18(13-15)22-20(25)16-8-6-12-19(14-16)24-21(26)23-17-9-3-2-4-10-17/h2-14H,1H3,(H,22,25)(H2,23,24,26)
InChIKeyREOICCZMPAVSNE-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.06
Rot. Bonds4

About N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide

N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide (PubChem CID 26164526) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
PubChem CID26164526
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC NameN-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
SMILESCc1cccc(NC(=O)c2cccc(NC(=S)Nc3ccccc3)c2)c1
InChIInChI=1S/C21H19N3OS/c1-15-7-5-11-18(13-15)22-20(25)16-8-6-12-19(14-16)24-21(26)23-17-9-3-2-4-10-17/h2-14H,1H3,(H,22,25)(H2,23,24,26)
InChIKeyREOICCZMPAVSNE-UHFFFAOYSA-N
XLogP5.06
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 26164899
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
1-N-methyl-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 58018070
N-[3-(carbamothioylamino)phenyl]-3-methylbenzamide
CID 169358288
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26164901
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 26165046
3-chloro-N-(3-methylphenyl)benzamide
CID 722373
3-[(3-methylphenyl)carbamoyl]benzoyl chloride
CID 101097986
N-(3-methylphenyl)-3-[[3-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 26164724
3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 54789343
N-(3-acetamidophenyl)-3-methylbenzamide
CID 766081
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide?
The IUPAC name of N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide (CID 26164526) is N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide.
What is the SMILES notation for N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide?
The canonical SMILES for N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide is Cc1cccc(NC(=O)c2cccc(NC(=S)Nc3ccccc3)c2)c1.
What is the InChIKey of N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide?
The InChIKey is REOICCZMPAVSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-15-7-5-11-18(13-15)22-20(25)16-8-6-12-19(14-16)24-21(26)23-17-9-3-2-4-10-17/h2-14H,1H3,(H,22,25)(H2,23,24,26).
What are the key properties of N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide?
N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide has a molecular weight of 361.47 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide is sourced from PubChem (CID 26164526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).