2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide

C12H16N2S — CID 81276367

IUPAC2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide
SMILESCc1cc(NC2CC2C)ccc1C(N)=S
InChIInChI=1S/C12H16N2S/c1-7-5-9(14-11-6-8(11)2)3-4-10(7)12(13)15/h3-5,8,11,14H,6H2,1-2H3,(H2,13,15)
InChIKeyAXLOZKYEAIKTTQ-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.45
Rot. Bonds3

About 2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide

2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide (PubChem CID 81276367) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide
PubChem CID81276367
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide
SMILESCc1cc(NC2CC2C)ccc1C(N)=S
InChIInChI=1S/C12H16N2S/c1-7-5-9(14-11-6-8(11)2)3-4-10(7)12(13)15/h3-5,8,11,14H,6H2,1-2H3,(H2,13,15)
InChIKeyAXLOZKYEAIKTTQ-UHFFFAOYSA-N
XLogP2.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.45
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

N-(1-ethylpropyl)-3,4-dimethylaniline
CID 91984
1-(3,4-Xylyl)piperazine
CID 2723782
(3,4-Dimethylphenyl)thiourea
CID 854809
Amiflamine
CID 71221
N'-(3,4-dimethylphenyl)-N,N-dimethylthiourea
CID 2731044
N,N-dimethyl-4-{[(propan-2-yl)amino]methyl}aniline
CID 2774184
N-Ethyl-2,3-dimethylaniline
CID 584336
N,3,4-trimethylaniline
CID 12377758
1-Cyclopentyl-3-(2,3-dimethylphenyl)thiourea
CID 800148
1-Benzyl-3-(3,4-dimethylphenyl)thiourea
CID 820146
N-cyclohexyl-4-(diethylamino)benzenecarbothioamide
CID 1263105
3-[(3,4-Dimethylphenyl)amino]propanenitrile
CID 2416540

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide (CID 81276367) is 2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide is Cc1cc(NC2CC2C)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide?
The InChIKey is AXLOZKYEAIKTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-7-5-9(14-11-6-8(11)2)3-4-10(7)12(13)15/h3-5,8,11,14H,6H2,1-2H3,(H2,13,15).
What are the key properties of 2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide?
2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide has a molecular weight of 220.34 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 81276367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).