4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide

C15H22N2OS — CID 81276787

IUPAC4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide
SMILESCCN(CC1CCCO1)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C15H22N2OS/c1-3-17(10-13-5-4-8-18-13)12-6-7-14(15(16)19)11(2)9-12/h6-7,9,13H,3-5,8,10H2,1-2H3,(H2,16,19)
InChIKeyNNNXQPHRSMTWMB-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.63
Rot. Bonds5

About 4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide

4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide (PubChem CID 81276787) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide
PubChem CID81276787
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide
SMILESCCN(CC1CCCO1)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C15H22N2OS/c1-3-17(10-13-5-4-8-18-13)12-6-7-14(15(16)19)11(2)9-12/h6-7,9,13H,3-5,8,10H2,1-2H3,(H2,16,19)
InChIKeyNNNXQPHRSMTWMB-UHFFFAOYSA-N
XLogP2.63
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[ethyl(oxolan-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107278620
2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide
CID 81305905
4-[ethyl(oxolan-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286006
1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 57108655
2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide
CID 107277466
5-amino-2-[ethyl(oxolan-2-ylmethyl)amino]benzamide
CID 61439301
4-(dipropylamino)-2-methylbenzenecarbothioamide
CID 81278412
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879246
4-[ethyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435563
2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
CID 107398803
4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide
CID 62303105
ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate
CID 81276651

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide (CID 81276787) is 4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide is CCN(CC1CCCO1)c1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide?
The InChIKey is NNNXQPHRSMTWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-17(10-13-5-4-8-18-13)12-6-7-14(15(16)19)11(2)9-12/h6-7,9,13H,3-5,8,10H2,1-2H3,(H2,16,19).
What are the key properties of 4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide?
4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81276787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).