N-ethyl-4-methylsulfanylbenzenecarbothioamide

C10H13NS2 — CID 3003316

IUPACN-ethyl-4-methylsulfanylbenzenecarbothioamide
SMILESCCNC(=S)c1ccc(SC)cc1
InChIInChI=1S/C10H13NS2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12)
InChIKeyLROCHZZHKVDOPS-UHFFFAOYSA-N
MW211.36 g/mol
LogP2.69
Rot. Bonds3

About N-ethyl-4-methylsulfanylbenzenecarbothioamide

N-ethyl-4-methylsulfanylbenzenecarbothioamide (PubChem CID 3003316) has the molecular formula C10H13NS2 and a molecular weight of 211.36 g/mol. Its IUPAC name is N-ethyl-4-methylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound NameN-ethyl-4-methylsulfanylbenzenecarbothioamide
PubChem CID3003316
Molecular FormulaC10H13NS2
Molecular Weight211.36 g/mol
Exact Mass211.05
IUPAC NameN-ethyl-4-methylsulfanylbenzenecarbothioamide
SMILESCCNC(=S)c1ccc(SC)cc1
InChIInChI=1S/C10H13NS2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12)
InChIKeyLROCHZZHKVDOPS-UHFFFAOYSA-N
XLogP2.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.36
LogP ≤ 52.69
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 N-ethyl-4-methylsulfanylbenzenecarbothioamide?
The IUPAC name of N-ethyl-4-methylsulfanylbenzenecarbothioamide (CID 3003316) is N-ethyl-4-methylsulfanylbenzenecarbothioamide.
What is the SMILES notation for N-ethyl-4-methylsulfanylbenzenecarbothioamide?
The canonical SMILES for N-ethyl-4-methylsulfanylbenzenecarbothioamide is CCNC(=S)c1ccc(SC)cc1.
What is the InChIKey of N-ethyl-4-methylsulfanylbenzenecarbothioamide?
The InChIKey is LROCHZZHKVDOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12).
What are the key properties of N-ethyl-4-methylsulfanylbenzenecarbothioamide?
N-ethyl-4-methylsulfanylbenzenecarbothioamide has a molecular weight of 211.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 3003316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).