2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide

C14H20N2S — CID 107929313

IUPAC2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide
SMILESCc1ccc(NCCCC2CC2)c(C(N)=S)c1
InChIInChI=1S/C14H20N2S/c1-10-4-7-13(12(9-10)14(15)17)16-8-2-3-11-5-6-11/h4,7,9,11,16H,2-3,5-6,8H2,1H3,(H2,15,17)
InChIKeyQVYOTHFDTCZUTO-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.23
Rot. Bonds6

About 2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide

2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide (PubChem CID 107929313) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide
PubChem CID107929313
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide
SMILESCc1ccc(NCCCC2CC2)c(C(N)=S)c1
InChIInChI=1S/C14H20N2S/c1-10-4-7-13(12(9-10)14(15)17)16-8-2-3-11-5-6-11/h4,7,9,11,16H,2-3,5-6,8H2,1H3,(H2,15,17)
InChIKeyQVYOTHFDTCZUTO-UHFFFAOYSA-N
XLogP3.23
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928838
2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide
CID 114248077
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515840
5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929285
5-methyl-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929014
5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide
CID 114108061
5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 107928901
5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 114017092
2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
CID 107929339
5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide
CID 107928578

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide?
The IUPAC name of 2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide (CID 107929313) is 2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide is Cc1ccc(NCCCC2CC2)c(C(N)=S)c1.
What is the InChIKey of 2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide?
The InChIKey is QVYOTHFDTCZUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-10-4-7-13(12(9-10)14(15)17)16-8-2-3-11-5-6-11/h4,7,9,11,16H,2-3,5-6,8H2,1H3,(H2,15,17).
What are the key properties of 2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide?
2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide has a molecular weight of 248.39 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107929313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).