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

C14H20N2S — CID 81277385

IUPAC2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
SMILESCc1cc(N(C)CC2CC2C)ccc1C(N)=S
InChIInChI=1S/C14H20N2S/c1-9-6-11(9)8-16(3)12-4-5-13(14(15)17)10(2)7-12/h4-5,7,9,11H,6,8H2,1-3H3,(H2,15,17)
InChIKeyQEHQRLFAJNJOHS-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.72
Rot. Bonds4

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

2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide (PubChem CID 81277385) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
PubChem CID81277385
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
SMILESCc1cc(N(C)CC2CC2C)ccc1C(N)=S
InChIInChI=1S/C14H20N2S/c1-9-6-11(9)8-16(3)12-4-5-13(14(15)17)10(2)7-12/h4-5,7,9,11H,6,8H2,1-3H3,(H2,15,17)
InChIKeyQEHQRLFAJNJOHS-UHFFFAOYSA-N
XLogP2.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide (CID 81277385) is 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide is Cc1cc(N(C)CC2CC2C)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide?
The InChIKey is QEHQRLFAJNJOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-9-6-11(9)8-16(3)12-4-5-13(14(15)17)10(2)7-12/h4-5,7,9,11H,6,8H2,1-3H3,(H2,15,17).
What are the key properties of 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide?
2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide has a molecular weight of 248.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 81277385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).