2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide

C23H27N3O3S — CID 46761600

IUPAC2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)C2CC2)c1C
InChIInChI=1S/C23H27N3O3S/c1-3-4-14-29-20-11-6-5-8-17(20)22(28)26-23(30)25-19-10-7-9-18(15(19)2)24-21(27)16-12-13-16/h5-11,16H,3-4,12-14H2,1-2H3,(H,24,27)(H2,25,26,28,30)
InChIKeyPEPDBSBQZRPJBC-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.65
Rot. Bonds8

About 2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide

2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide (PubChem CID 46761600) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
PubChem CID46761600
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)C2CC2)c1C
InChIInChI=1S/C23H27N3O3S/c1-3-4-14-29-20-11-6-5-8-17(20)22(28)26-23(30)25-19-10-7-9-18(15(19)2)24-21(27)16-12-13-16/h5-11,16H,3-4,12-14H2,1-2H3,(H,24,27)(H2,25,26,28,30)
InChIKeyPEPDBSBQZRPJBC-UHFFFAOYSA-N
XLogP4.65
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-butoxyphenyl)carbamothioyl]cyclopropanecarboxamide
CID 17087162
N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide
CID 4941528
2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131066
N-[(2-butoxyphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123102
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17122972
2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760837
2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17113365
N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942609
N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 46761550
2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
CID 4941620
N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 46761554
N-cyclohexyl-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948735

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide (CID 46761600) is 2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide is CCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)C2CC2)c1C.
What is the InChIKey of 2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide?
The InChIKey is PEPDBSBQZRPJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-3-4-14-29-20-11-6-5-8-17(20)22(28)26-23(30)25-19-10-7-9-18(15(19)2)24-21(27)16-12-13-16/h5-11,16H,3-4,12-14H2,1-2H3,(H,24,27)(H2,25,26,28,30).
What are the key properties of 2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide?
2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide has a molecular weight of 425.55 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 46761600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).