4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide

C19H21N3O2S — CID 2108618

IUPAC4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=S)NC3CC3)cc2)cc1
InChIInChI=1S/C19H21N3O2S/c1-2-24-17-11-9-14(10-12-17)20-18(23)13-3-5-15(6-4-13)21-19(25)22-16-7-8-16/h3-6,9-12,16H,2,7-8H2,1H3,(H,20,23)(H2,21,22,25)
InChIKeyXHSOYRBBWXXYSK-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.79
Rot. Bonds6

About 4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide

4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide (PubChem CID 2108618) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide
PubChem CID2108618
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=S)NC3CC3)cc2)cc1
InChIInChI=1S/C19H21N3O2S/c1-2-24-17-11-9-14(10-12-17)20-18(23)13-3-5-15(6-4-13)21-19(25)22-16-7-8-16/h3-6,9-12,16H,2,7-8H2,1H3,(H,20,23)(H2,21,22,25)
InChIKeyXHSOYRBBWXXYSK-UHFFFAOYSA-N
XLogP3.79
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.79
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

Benzamide, N-(4-ethoxyphenyl)-
CID 203878
N-(4-acetylphenyl)-N'-[4-(difluoromethoxy)-2-methylphenyl]thiourea
CID 2206082
N-[4-(dimethylamino)benzyl]-N'-(4-ethoxyphenyl)-N-(2-furylmethyl)thiourea
CID 1237579
1-[[4-(Dimethylamino)phenyl]methyl]-1-(2-furanylmethyl)-3-(4-methoxyphenyl)thiourea
CID 1256804
2-(cyclohexylcarbamoylamino)-N-(4-methoxyphenyl)benzamide
CID 1863506
2-{[(butylamino)carbonyl]amino}-N-(4-methoxyphenyl)benzamide
CID 1864779
3-ethoxy-N-(phenylcarbamothioyl)benzamide
CID 883514
Ethyl 4-[({[2-(2-methoxyphenyl)ethyl]amino}carbonyl)amino]benzoate
CID 2955005
N-(2-Diethylamino-ethyl)-4-[3-(4-trifluoromethoxy-phenyl)-ureido]-benzamide
CID 9824428
1-(4-(Morpholine-4-carbonyl)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 24945676
1-(4-(4-Methylpiperazine-1-carbonyl)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 24945677
1-(4-(4-Isopropylpiperazine-1-carbonyl)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 24945759

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide?
The IUPAC name of 4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide (CID 2108618) is 4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide.
What is the SMILES notation for 4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide?
The canonical SMILES for 4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide is CCOc1ccc(NC(=O)c2ccc(NC(=S)NC3CC3)cc2)cc1.
What is the InChIKey of 4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide?
The InChIKey is XHSOYRBBWXXYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-2-24-17-11-9-14(10-12-17)20-18(23)13-3-5-15(6-4-13)21-19(25)22-16-7-8-16/h3-6,9-12,16H,2,7-8H2,1H3,(H,20,23)(H2,21,22,25).
What are the key properties of 4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide?
4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide has a molecular weight of 355.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide is sourced from PubChem (CID 2108618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).