4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide

C15H22N2OS — CID 62303105

IUPAC4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(N(C)CC2CCCCO2)c1
InChIInChI=1S/C15H22N2OS/c1-11-6-7-13(15(16)19)14(9-11)17(2)10-12-5-3-4-8-18-12/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,16,19)
InChIKeyHHSQZFZQEYGZEH-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.63
Rot. Bonds4

About 4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide

4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide (PubChem CID 62303105) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide
PubChem CID62303105
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(N(C)CC2CCCCO2)c1
InChIInChI=1S/C15H22N2OS/c1-11-6-7-13(15(16)19)14(9-11)17(2)10-12-5-3-4-8-18-12/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,16,19)
InChIKeyHHSQZFZQEYGZEH-UHFFFAOYSA-N
XLogP2.63
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

4-methyl-2-[methyl(oxolan-2-ylmethyl)amino]benzenecarboximidamide
CID 55057250
2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide
CID 55056927
2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide
CID 107277466
[5-methyl-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]methanol
CID 114054435
3-N,4-dimethyl-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
CID 55091165
4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide
CID 81276787
5-chloro-2-[methyl(oxan-2-ylmethyl)amino]benzenecarboximidamide
CID 62493777
2-N-methyl-2-N-(oxan-2-ylmethyl)benzene-1,2-diamine
CID 61431770
5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide
CID 107928994
6-methyl-4-[methyl(oxan-2-ylmethyl)amino]pyridine-3-carboxylic acid
CID 81233414
2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide
CID 81305905
4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61431885

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide?
The IUPAC name of 4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide (CID 62303105) is 4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide is Cc1ccc(C(N)=S)c(N(C)CC2CCCCO2)c1.
What is the InChIKey of 4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide?
The InChIKey is HHSQZFZQEYGZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-11-6-7-13(15(16)19)14(9-11)17(2)10-12-5-3-4-8-18-12/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,16,19).
What are the key properties of 4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide?
4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 62303105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).