3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide

C15H19N3O2S — CID 17197683

IUPAC3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1
InChIInChI=1S/C15H19N3O2S/c1-9(2)16-14(20)11-4-3-5-12(8-11)17-15(21)18-13(19)10-6-7-10/h3-5,8-10H,6-7H2,1-2H3,(H,16,20)(H2,17,18,19,21)
InChIKeySLSHAFRBYLCMHL-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.05
Rot. Bonds4

About 3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide

3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide (PubChem CID 17197683) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide
PubChem CID17197683
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1
InChIInChI=1S/C15H19N3O2S/c1-9(2)16-14(20)11-4-3-5-12(8-11)17-15(21)18-13(19)10-6-7-10/h3-5,8-10H,6-7H2,1-2H3,(H,16,20)(H2,17,18,19,21)
InChIKeySLSHAFRBYLCMHL-UHFFFAOYSA-N
XLogP2.05
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.05
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

3-(cyclopropanecarbonylamino)-N-propan-2-ylbenzamide
CID 17197396
N-[(3-acetylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 916714
3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide
CID 17230908
N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide
CID 28639674
3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197743
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197776
N-[(2S)-butan-2-yl]-3-(cyclohexanecarbonylamino)benzamide
CID 42427444
3-(cyclohexanecarbonylamino)-N-(1-hydroxypropan-2-yl)benzamide
CID 78866259
3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26164149
3-(cycloheptylamino)-N-propan-2-ylbenzamide
CID 43693920
1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea
CID 8626475

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide?
The IUPAC name of 3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide (CID 17197683) is 3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1.
What is the InChIKey of 3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide?
The InChIKey is SLSHAFRBYLCMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-9(2)16-14(20)11-4-3-5-12(8-11)17-15(21)18-13(19)10-6-7-10/h3-5,8-10H,6-7H2,1-2H3,(H,16,20)(H2,17,18,19,21).
What are the key properties of 3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide?
3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide has a molecular weight of 305.40 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide is sourced from PubChem (CID 17197683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).