N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide

C22H25N3O5S — CID 46761554

IUPACN-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)C3CC3)c2C)cc(OC)c1OC
InChIInChI=1S/C22H25N3O5S/c1-12-15(23-20(26)13-8-9-13)6-5-7-16(12)24-22(31)25-21(27)14-10-17(28-2)19(30-4)18(11-14)29-3/h5-7,10-11,13H,8-9H2,1-4H3,(H,23,26)(H2,24,25,27,31)
InChIKeyOHSXCDYWPSCCRW-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.50
Rot. Bonds7

About N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide

N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 46761554) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID46761554
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC NameN-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)C3CC3)c2C)cc(OC)c1OC
InChIInChI=1S/C22H25N3O5S/c1-12-15(23-20(26)13-8-9-13)6-5-7-16(12)24-22(31)25-21(27)14-10-17(28-2)19(30-4)18(11-14)29-3/h5-7,10-11,13H,8-9H2,1-4H3,(H,23,26)(H2,24,25,27,31)
InChIKeyOHSXCDYWPSCCRW-UHFFFAOYSA-N
XLogP3.50
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 46761550
3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590
4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
CID 46761650
2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
CID 46761537
2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
CID 46761600
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-2-methylphenyl]cyclopropanecarboxamide
CID 46761569
N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172361
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide
CID 130413451
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172592
3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896473
3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688499

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide (CID 46761554) is N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)C3CC3)c2C)cc(OC)c1OC.
What is the InChIKey of N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is OHSXCDYWPSCCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-12-15(23-20(26)13-8-9-13)6-5-7-16(12)24-22(31)25-21(27)14-10-17(28-2)19(30-4)18(11-14)29-3/h5-7,10-11,13H,8-9H2,1-4H3,(H,23,26)(H2,24,25,27,31).
What are the key properties of N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 443.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 46761554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).