N,N-diethyl-2-methyl-4-propylbenzenecarbothioamide

C15H23NS — CID 87541201

IUPACN,N-diethyl-2-methyl-4-propylbenzenecarbothioamide
SMILESCCCc1ccc(C(=S)N(CC)CC)c(C)c1
InChIInChI=1S/C15H23NS/c1-5-8-13-9-10-14(12(4)11-13)15(17)16(6-2)7-3/h9-11H,5-8H2,1-4H3
InChIKeyGKAMCTMENDWJAT-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.96
Rot. Bonds5

About N,N-diethyl-2-methyl-4-propylbenzenecarbothioamide

N,N-diethyl-2-methyl-4-propylbenzenecarbothioamide (PubChem CID 87541201) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is N,N-diethyl-2-methyl-4-propylbenzenecarbothioamide.

Molecular Properties

Compound NameN,N-diethyl-2-methyl-4-propylbenzenecarbothioamide
PubChem CID87541201
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC NameN,N-diethyl-2-methyl-4-propylbenzenecarbothioamide
SMILESCCCc1ccc(C(=S)N(CC)CC)c(C)c1
InChIInChI=1S/C15H23NS/c1-5-8-13-9-10-14(12(4)11-13)15(17)16(6-2)7-3/h9-11H,5-8H2,1-4H3
InChIKeyGKAMCTMENDWJAT-UHFFFAOYSA-N
XLogP3.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,N-diethyl-2-methyl-4-propylbenzenecarbothioamide?
The IUPAC name of N,N-diethyl-2-methyl-4-propylbenzenecarbothioamide (CID 87541201) is N,N-diethyl-2-methyl-4-propylbenzenecarbothioamide.
What is the SMILES notation for N,N-diethyl-2-methyl-4-propylbenzenecarbothioamide?
The canonical SMILES for N,N-diethyl-2-methyl-4-propylbenzenecarbothioamide is CCCc1ccc(C(=S)N(CC)CC)c(C)c1.
What is the InChIKey of N,N-diethyl-2-methyl-4-propylbenzenecarbothioamide?
The InChIKey is GKAMCTMENDWJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-5-8-13-9-10-14(12(4)11-13)15(17)16(6-2)7-3/h9-11H,5-8H2,1-4H3.
What are the key properties of N,N-diethyl-2-methyl-4-propylbenzenecarbothioamide?
N,N-diethyl-2-methyl-4-propylbenzenecarbothioamide has a molecular weight of 249.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-methyl-4-propylbenzenecarbothioamide is sourced from PubChem (CID 87541201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).