N-cyclopropyl-4-propan-2-ylbenzenecarbothioamide

C13H17NS — CID 121340219

IUPACN-cyclopropyl-4-propan-2-ylbenzenecarbothioamide
SMILESCC(C)c1ccc(C(=S)NC2CC2)cc1
InChIInChI=1S/C13H17NS/c1-9(2)10-3-5-11(6-4-10)13(15)14-12-7-8-12/h3-6,9,12H,7-8H2,1-2H3,(H,14,15)
InChIKeyJXVAJEPZWZZFPK-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.24
Rot. Bonds3

About N-cyclopropyl-4-propan-2-ylbenzenecarbothioamide

N-cyclopropyl-4-propan-2-ylbenzenecarbothioamide (PubChem CID 121340219) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is N-cyclopropyl-4-propan-2-ylbenzenecarbothioamide.

Molecular Properties

Compound NameN-cyclopropyl-4-propan-2-ylbenzenecarbothioamide
PubChem CID121340219
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC NameN-cyclopropyl-4-propan-2-ylbenzenecarbothioamide
SMILESCC(C)c1ccc(C(=S)NC2CC2)cc1
InChIInChI=1S/C13H17NS/c1-9(2)10-3-5-11(6-4-10)13(15)14-12-7-8-12/h3-6,9,12H,7-8H2,1-2H3,(H,14,15)
InChIKeyJXVAJEPZWZZFPK-UHFFFAOYSA-N
XLogP3.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yl-N-[4-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]benzamide
CID 1001424
1-(4-hydroxycyclohexyl)-3-(4-propan-2-ylphenyl)thiourea
CID 8627679
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 3637168
N-cyclohexyl-4-hydroxybenzenecarbothioamide
CID 1297275
N-[4-(2-hydroxyethyl)cyclohexyl]-4-propan-2-ylbenzamide
CID 143724454
(4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione
CID 54470257
N-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]acetamide
CID 49348928
N-[2-(cyclopropylamino)-2-oxoethyl]-4-methyl-3-(4-propan-2-ylphenyl)pentanamide
CID 110353882
1-N-cyclohexyl-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109044795
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide
CID 43603743
N-[(4-propan-2-ylphenyl)methyl]cyclopropanamine
CID 4723387
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]azanium
CID 8911428

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-propan-2-ylbenzenecarbothioamide?
The IUPAC name of N-cyclopropyl-4-propan-2-ylbenzenecarbothioamide (CID 121340219) is N-cyclopropyl-4-propan-2-ylbenzenecarbothioamide.
What is the SMILES notation for N-cyclopropyl-4-propan-2-ylbenzenecarbothioamide?
The canonical SMILES for N-cyclopropyl-4-propan-2-ylbenzenecarbothioamide is CC(C)c1ccc(C(=S)NC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-propan-2-ylbenzenecarbothioamide?
The InChIKey is JXVAJEPZWZZFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-9(2)10-3-5-11(6-4-10)13(15)14-12-7-8-12/h3-6,9,12H,7-8H2,1-2H3,(H,14,15).
What are the key properties of N-cyclopropyl-4-propan-2-ylbenzenecarbothioamide?
N-cyclopropyl-4-propan-2-ylbenzenecarbothioamide has a molecular weight of 219.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-propan-2-ylbenzenecarbothioamide is sourced from PubChem (CID 121340219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).