2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide

C15H20N2S — CID 107108014

IUPAC2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NC(C1CC1)C1CC1
InChIInChI=1S/C15H20N2S/c1-9-3-2-4-12(15(16)18)13(9)17-14(10-5-6-10)11-7-8-11/h2-4,10-11,14,17H,5-8H2,1H3,(H2,16,18)
InChIKeyWYOKFPLDSBIKKL-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.23
Rot. Bonds5

About 2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide

2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide (PubChem CID 107108014) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide
PubChem CID107108014
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NC(C1CC1)C1CC1
InChIInChI=1S/C15H20N2S/c1-9-3-2-4-12(15(16)18)13(9)17-14(10-5-6-10)11-7-8-11/h2-4,10-11,14,17H,5-8H2,1H3,(H2,16,18)
InChIKeyWYOKFPLDSBIKKL-UHFFFAOYSA-N
XLogP3.23
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.23
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

2-(cyclobutylamino)-3-methylbenzenecarbothioamide
CID 107108196
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
3-methyl-2-(thiolan-3-ylamino)benzenecarbothioamide
CID 107108661
3-methyl-2-[(3-methylcyclopentyl)amino]benzenecarbothioamide
CID 107108627
ethyl 2-(2-carbamothioyl-6-methylanilino)propanoate
CID 107108016
2-(2,3-dihydro-1H-inden-2-ylamino)-3-methylbenzenecarbothioamide
CID 107854579
2-[(4-ethylcyclohexyl)methylamino]-3-methylbenzenecarbothioamide
CID 107108151
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
3-(dicyclopropylmethylamino)pyridazine-4-carbothioamide
CID 80511090
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide
CID 107107784
2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108606

Frequently Asked Questions

What is the IUPAC name of 2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide?
The IUPAC name of 2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide (CID 107108014) is 2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1NC(C1CC1)C1CC1.
What is the InChIKey of 2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide?
The InChIKey is WYOKFPLDSBIKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-9-3-2-4-12(15(16)18)13(9)17-14(10-5-6-10)11-7-8-11/h2-4,10-11,14,17H,5-8H2,1H3,(H2,16,18).
What are the key properties of 2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide?
2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide has a molecular weight of 260.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dicyclopropylmethylamino)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).