3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide

C15H21N3OS — CID 8629357

IUPAC3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=S)NC2CC2)c1
InChIInChI=1S/C15H21N3OS/c1-3-18(4-2)14(19)11-6-5-7-13(10-11)17-15(20)16-12-8-9-12/h5-7,10,12H,3-4,8-9H2,1-2H3,(H2,16,17,20)
InChIKeyYYDDIFRYQKAXRP-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.62
Rot. Bonds5

About 3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide

3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide (PubChem CID 8629357) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide
PubChem CID8629357
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=S)NC2CC2)c1
InChIInChI=1S/C15H21N3OS/c1-3-18(4-2)14(19)11-6-5-7-13(10-11)17-15(20)16-12-8-9-12/h5-7,10,12H,3-4,8-9H2,1-2H3,(H2,16,17,20)
InChIKeyYYDDIFRYQKAXRP-UHFFFAOYSA-N
XLogP2.62
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide
CID 8629370
1-N,4-N-bis[3-(diethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17195088
3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 54791581
N-cyclopropyl-1-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 86924989
N,N-diethyl-3-(methylcarbamoylamino)benzamide
CID 47173763
N-[3-(diethylcarbamoyl)phenyl]oxane-4-carboxamide
CID 31973447
N,N-diethyl-3-(thian-4-ylamino)benzamide
CID 43511332
N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164133
3-[(3-aminocyclopentanecarbonyl)amino]-N,N-diethylbenzamide
CID 119685393
N,N'-bis[3-(diethylcarbamoyl)phenyl]decanediamide
CID 17194651
N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
N,N-diethyl-3-(propylcarbamoylamino)benzamide
CID 47103496

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide?
The IUPAC name of 3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide (CID 8629357) is 3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide.
What is the SMILES notation for 3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide?
The canonical SMILES for 3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(NC(=S)NC2CC2)c1.
What is the InChIKey of 3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide?
The InChIKey is YYDDIFRYQKAXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-3-18(4-2)14(19)11-6-5-7-13(10-11)17-15(20)16-12-8-9-12/h5-7,10,12H,3-4,8-9H2,1-2H3,(H2,16,17,20).
What are the key properties of 3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide?
3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide has a molecular weight of 291.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide is sourced from PubChem (CID 8629357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).