N-[(butanoylamino)carbamothioyl]-3-methylbenzamide

C13H17N3O2S — CID 17340116

IUPACN-[(butanoylamino)carbamothioyl]-3-methylbenzamide
SMILESCCCC(=O)NNC(=S)NC(=O)c1cccc(C)c1
InChIInChI=1S/C13H17N3O2S/c1-3-5-11(17)15-16-13(19)14-12(18)10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3,(H,15,17)(H2,14,16,18,19)
InChIKeyOFTMUFPPLWPNMU-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.43
Rot. Bonds3

About N-[(butanoylamino)carbamothioyl]-3-methylbenzamide

N-[(butanoylamino)carbamothioyl]-3-methylbenzamide (PubChem CID 17340116) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[(butanoylamino)carbamothioyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(butanoylamino)carbamothioyl]-3-methylbenzamide
PubChem CID17340116
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-[(butanoylamino)carbamothioyl]-3-methylbenzamide
SMILESCCCC(=O)NNC(=S)NC(=O)c1cccc(C)c1
InChIInChI=1S/C13H17N3O2S/c1-3-5-11(17)15-16-13(19)14-12(18)10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3,(H,15,17)(H2,14,16,18,19)
InChIKeyOFTMUFPPLWPNMU-UHFFFAOYSA-N
XLogP1.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(ethylcarbamothioyl)-3-methylbenzamide
CID 4947765
3-methyl-N'-octanoylbenzohydrazide
CID 2218282
N-[(butanoylamino)carbamothioyl]-2-methylbenzamide
CID 17340131
4-hexoxy-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934547
N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142815
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 3363686
N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955383
N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide
CID 17340166
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 4922470
4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17113056
ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate
CID 5119710
N-(3-hydroxypropylcarbamothioyl)-3-methylbenzamide
CID 4927183

Frequently Asked Questions

What is the IUPAC name of N-[(butanoylamino)carbamothioyl]-3-methylbenzamide?
The IUPAC name of N-[(butanoylamino)carbamothioyl]-3-methylbenzamide (CID 17340116) is N-[(butanoylamino)carbamothioyl]-3-methylbenzamide.
What is the SMILES notation for N-[(butanoylamino)carbamothioyl]-3-methylbenzamide?
The canonical SMILES for N-[(butanoylamino)carbamothioyl]-3-methylbenzamide is CCCC(=O)NNC(=S)NC(=O)c1cccc(C)c1.
What is the InChIKey of N-[(butanoylamino)carbamothioyl]-3-methylbenzamide?
The InChIKey is OFTMUFPPLWPNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-5-11(17)15-16-13(19)14-12(18)10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3,(H,15,17)(H2,14,16,18,19).
What are the key properties of N-[(butanoylamino)carbamothioyl]-3-methylbenzamide?
N-[(butanoylamino)carbamothioyl]-3-methylbenzamide has a molecular weight of 279.37 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(butanoylamino)carbamothioyl]-3-methylbenzamide is sourced from PubChem (CID 17340116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).