3-(carbamothioylamino)-4-methyl-N-propylbenzamide

C12H17N3OS — CID 169356590

IUPAC3-(carbamothioylamino)-4-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c(NC(N)=S)c1
InChIInChI=1S/C12H17N3OS/c1-3-6-14-11(16)9-5-4-8(2)10(7-9)15-12(13)17/h4-5,7H,3,6H2,1-2H3,(H,14,16)(H3,13,15,17)
InChIKeyWGSUMVQBSHBMMX-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.79
Rot. Bonds4

About 3-(carbamothioylamino)-4-methyl-N-propylbenzamide

3-(carbamothioylamino)-4-methyl-N-propylbenzamide (PubChem CID 169356590) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-(carbamothioylamino)-4-methyl-N-propylbenzamide.

Molecular Properties

Compound Name3-(carbamothioylamino)-4-methyl-N-propylbenzamide
PubChem CID169356590
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-(carbamothioylamino)-4-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c(NC(N)=S)c1
InChIInChI=1S/C12H17N3OS/c1-3-6-14-11(16)9-5-4-8(2)10(7-9)15-12(13)17/h4-5,7H,3,6H2,1-2H3,(H,14,16)(H3,13,15,17)
InChIKeyWGSUMVQBSHBMMX-UHFFFAOYSA-N
XLogP1.79
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(2-methylpropanoylcarbamothioylamino)-N-propylbenzamide
CID 163639215
3-acetamido-4-methyl-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 86991520
3-[[3-(2-amino-2-oxoethoxy)benzoyl]amino]-4-methyl-N-propylbenzamide
CID 131913633
3-acetamido-N-ethyl-4-methylbenzamide
CID 47211029
N-[2-methyl-5-(propylcarbamoyl)phenyl]spiro[2.2]pentane-2-carboxamide
CID 131926616
2-(aminomethyl)-N-[2-methyl-5-(propylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide
CID 131938011
3-acetamido-4-methoxy-N-propylbenzamide
CID 110764204
3-(2,3-dihydroxypropylamino)-4-methyl-N-propylbenzamide
CID 168593224
3-benzamido-4-methyl-N-pentylbenzamide
CID 17226355
3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide
CID 168541919
(5-carbamothioyl-2-methylphenyl)urea
CID 62104099
1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea
CID 166386334

Frequently Asked Questions

What is the IUPAC name of 3-(carbamothioylamino)-4-methyl-N-propylbenzamide?
The IUPAC name of 3-(carbamothioylamino)-4-methyl-N-propylbenzamide (CID 169356590) is 3-(carbamothioylamino)-4-methyl-N-propylbenzamide.
What is the SMILES notation for 3-(carbamothioylamino)-4-methyl-N-propylbenzamide?
The canonical SMILES for 3-(carbamothioylamino)-4-methyl-N-propylbenzamide is CCCNC(=O)c1ccc(C)c(NC(N)=S)c1.
What is the InChIKey of 3-(carbamothioylamino)-4-methyl-N-propylbenzamide?
The InChIKey is WGSUMVQBSHBMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-3-6-14-11(16)9-5-4-8(2)10(7-9)15-12(13)17/h4-5,7H,3,6H2,1-2H3,(H,14,16)(H3,13,15,17).
What are the key properties of 3-(carbamothioylamino)-4-methyl-N-propylbenzamide?
3-(carbamothioylamino)-4-methyl-N-propylbenzamide has a molecular weight of 251.35 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamothioylamino)-4-methyl-N-propylbenzamide is sourced from PubChem (CID 169356590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).