2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide

C15H22N2O3S — CID 114949468

IUPAC2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N(C)CC2(O)CCOCC2)c1
InChIInChI=1S/C15H22N2O3S/c1-17(10-15(18)5-7-20-8-6-15)13-9-11(19-2)3-4-12(13)14(16)21/h3-4,9,18H,5-8,10H2,1-2H3,(H2,16,21)
InChIKeyFTHAJJBBKDCSLQ-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.31
Rot. Bonds5

About 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide

2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide (PubChem CID 114949468) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
PubChem CID114949468
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N(C)CC2(O)CCOCC2)c1
InChIInChI=1S/C15H22N2O3S/c1-17(10-15(18)5-7-20-8-6-15)13-9-11(19-2)3-4-12(13)14(16)21/h3-4,9,18H,5-8,10H2,1-2H3,(H2,16,21)
InChIKeyFTHAJJBBKDCSLQ-UHFFFAOYSA-N
XLogP1.31
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 105418138
2-[2-hydroxyethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306245
2-[cyclopentylmethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306773
2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306308
2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949747
6-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carbothioamide
CID 114949466
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949677
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]oxan-4-ol
CID 115746890
2-(2-carbamothioyl-5-methoxy-N-methylanilino)-N-propan-2-ylacetamide
CID 81305666
2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81297786
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide
CID 107930031
4-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]oxan-4-ol
CID 115746915

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide (CID 114949468) is 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(N(C)CC2(O)CCOCC2)c1.
What is the InChIKey of 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide?
The InChIKey is FTHAJJBBKDCSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-17(10-15(18)5-7-20-8-6-15)13-9-11(19-2)3-4-12(13)14(16)21/h3-4,9,18H,5-8,10H2,1-2H3,(H2,16,21).
What are the key properties of 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide?
2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide has a molecular weight of 310.42 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 114949468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).