2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide

C14H20N2S2 — CID 114108085

IUPAC2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(NCC2CC2(C)C)c1C(N)=S
InChIInChI=1S/C14H20N2S2/c1-14(2)7-9(14)8-16-10-5-4-6-11(18-3)12(10)13(15)17/h4-6,9,16H,7-8H2,1-3H3,(H2,15,17)
InChIKeySNRCOLVINGHPRD-UHFFFAOYSA-N
MW280.46 g/mol
LogP3.50
Rot. Bonds5

About 2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide

2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide (PubChem CID 114108085) has the molecular formula C14H20N2S2 and a molecular weight of 280.46 g/mol. Its IUPAC name is 2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide
PubChem CID114108085
Molecular FormulaC14H20N2S2
Molecular Weight280.46 g/mol
Exact Mass280.11
IUPAC Name2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(NCC2CC2(C)C)c1C(N)=S
InChIInChI=1S/C14H20N2S2/c1-14(2)7-9(14)8-16-10-5-4-6-11(18-3)12(10)13(15)17/h4-6,9,16H,7-8H2,1-3H3,(H2,15,17)
InChIKeySNRCOLVINGHPRD-UHFFFAOYSA-N
XLogP3.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide?
The IUPAC name of 2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide (CID 114108085) is 2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide?
The canonical SMILES for 2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide is CSc1cccc(NCC2CC2(C)C)c1C(N)=S.
What is the InChIKey of 2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide?
The InChIKey is SNRCOLVINGHPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S2/c1-14(2)7-9(14)8-16-10-5-4-6-11(18-3)12(10)13(15)17/h4-6,9,16H,7-8H2,1-3H3,(H2,15,17).
What are the key properties of 2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide?
2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide has a molecular weight of 280.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 114108085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).