5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide

C15H22N2OS — CID 107928994

IUPAC5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide
SMILESCc1ccc(N(C)CC2CCCOC2)c(C(N)=S)c1
InChIInChI=1S/C15H22N2OS/c1-11-5-6-14(13(8-11)15(16)19)17(2)9-12-4-3-7-18-10-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H2,16,19)
InChIKeyRGNHNQLMKKWXPY-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.49
Rot. Bonds4

About 5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide

5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide (PubChem CID 107928994) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide
PubChem CID107928994
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide
SMILESCc1ccc(N(C)CC2CCCOC2)c(C(N)=S)c1
InChIInChI=1S/C15H22N2OS/c1-11-5-6-14(13(8-11)15(16)19)17(2)9-12-4-3-7-18-10-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H2,16,19)
InChIKeyRGNHNQLMKKWXPY-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
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-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide
CID 55056927
N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide
CID 76951613
4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726450
1-[2-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
CID 63711171
5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide
CID 62493684
5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 55227035
4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 82794478
2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide
CID 107929043
2-[cyclohexylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63537836
5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide
CID 114017096
4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726969
1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
CID 55226624

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide (CID 107928994) is 5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide is Cc1ccc(N(C)CC2CCCOC2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide?
The InChIKey is RGNHNQLMKKWXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-11-5-6-14(13(8-11)15(16)19)17(2)9-12-4-3-7-18-10-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H2,16,19).
What are the key properties of 5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide?
5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107928994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).