N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide

C22H21N3O2S — CID 17262330

IUPACN-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide
SMILESCOc1ccc(NC(=S)Nc2cccc(C(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C22H21N3O2S/c1-27-20-12-10-18(11-13-20)24-22(28)25-19-9-5-8-17(14-19)21(26)23-15-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,23,26)(H2,24,25,28)
InChIKeyYNPNFBOYMJJTLB-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.43
Rot. Bonds6

About N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide

N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide (PubChem CID 17262330) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide
PubChem CID17262330
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide
SMILESCOc1ccc(NC(=S)Nc2cccc(C(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C22H21N3O2S/c1-27-20-12-10-18(11-13-20)24-22(28)25-19-9-5-8-17(14-19)21(26)23-15-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,23,26)(H2,24,25,28)
InChIKeyYNPNFBOYMJJTLB-UHFFFAOYSA-N
XLogP4.43
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.43
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

N-benzyl-3-(2-phenylethylcarbamothioylamino)benzamide
CID 17023803
N-benzyl-3-(pentanoylcarbamothioylamino)benzamide
CID 28639041
N-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 7542047
1-(3-acetylphenyl)-3-benzylthiourea
CID 839523
1-N-benzyl-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109046735
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28639081
methyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28638986
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate
CID 28638820
3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219248
N-benzyl-3-(furan-2-ylmethylcarbamothioylamino)benzamide
CID 2211304
4-N-[(4-methoxyphenyl)methyl]-2-N-phenylpyridine-2,4-dicarboxamide
CID 109086890

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide?
The IUPAC name of N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide (CID 17262330) is N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide?
The canonical SMILES for N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide is COc1ccc(NC(=S)Nc2cccc(C(=O)NCc3ccccc3)c2)cc1.
What is the InChIKey of N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide?
The InChIKey is YNPNFBOYMJJTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-27-20-12-10-18(11-13-20)24-22(28)25-19-9-5-8-17(14-19)21(26)23-15-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,23,26)(H2,24,25,28).
What are the key properties of N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide?
N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide has a molecular weight of 391.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide is sourced from PubChem (CID 17262330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).