N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide

C20H21N3O3S — CID 46761550

IUPACN-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C3CC3)c2C)cc1
InChIInChI=1S/C20H21N3O3S/c1-12-16(21-18(24)13-6-7-13)4-3-5-17(12)22-20(27)23-19(25)14-8-10-15(26-2)11-9-14/h3-5,8-11,13H,6-7H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyAUFUCIUURKZQHQ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.48
Rot. Bonds5

About N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide

N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 46761550) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
PubChem CID46761550
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C3CC3)c2C)cc1
InChIInChI=1S/C20H21N3O3S/c1-12-16(21-18(24)13-6-7-13)4-3-5-17(12)22-20(27)23-19(25)14-8-10-15(26-2)11-9-14/h3-5,8-11,13H,6-7H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyAUFUCIUURKZQHQ-UHFFFAOYSA-N
XLogP3.48
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
CID 46761650
N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 46761554
2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
CID 46761537
2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
CID 46761600
4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760852
N-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-2-methylphenyl]cyclopropanecarboxamide
CID 46761245
N-[2-methyl-3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide
CID 46761188
N-(3-acetamido-2-methylphenyl)cyclopropanecarboxamide
CID 46761229
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 46760871
4-methoxy-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 952487
methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178529
N-[3-(cyclobutanecarbonylamino)phenyl]-4-methoxybenzamide
CID 56948594

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide (CID 46761550) is N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C3CC3)c2C)cc1.
What is the InChIKey of N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is AUFUCIUURKZQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12-16(21-18(24)13-6-7-13)4-3-5-17(12)22-20(27)23-19(25)14-8-10-15(26-2)11-9-14/h3-5,8-11,13H,6-7H2,1-2H3,(H,21,24)(H2,22,23,25,27).
What are the key properties of N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide?
N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 383.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 46761550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).