4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol

C15H24N2OS — CID 111436704

IUPAC4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol
SMILESCN(C)c1ccc(CNCC2(O)CCSCC2)cc1
InChIInChI=1S/C15H24N2OS/c1-17(2)14-5-3-13(4-6-14)11-16-12-15(18)7-9-19-10-8-15/h3-6,16,18H,7-12H2,1-2H3
InChIKeyJTNFCNNMQQSQDG-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.10
Rot. Bonds5

About 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol

4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol (PubChem CID 111436704) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol.

Molecular Properties

Compound Name4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol
PubChem CID111436704
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol
SMILESCN(C)c1ccc(CNCC2(O)CCSCC2)cc1
InChIInChI=1S/C15H24N2OS/c1-17(2)14-5-3-13(4-6-14)11-16-12-15(18)7-9-19-10-8-15/h3-6,16,18H,7-12H2,1-2H3
InChIKeyJTNFCNNMQQSQDG-UHFFFAOYSA-N
XLogP2.10
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[[[4-(dimethylamino)phenyl]methylamino]methyl]-2,2-dimethyloxan-4-ol
CID 2902360
3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629681
4-[[[1-(dimethylamino)cyclopentyl]methylamino]methyl]-N,N-dimethylaniline
CID 78912341
4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol
CID 111436641
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol
CID 111436782
3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629682
1-[[[4-[methyl(thiophen-2-ylmethyl)amino]phenyl]methylamino]methyl]cyclobutan-1-ol
CID 155951487
4-[[(3-methylthiophen-2-yl)methylamino]methyl]thian-4-ol
CID 115641770
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438588
1-[[(4-aminophenyl)methylamino]methyl]cyclohexan-1-ol
CID 126846834
1-amino-N-[[4-(dimethylamino)phenyl]methyl]cyclobutane-1-carboxamide
CID 81171925
(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 99844326

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol?
The IUPAC name of 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol (CID 111436704) is 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol.
What is the SMILES notation for 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol?
The canonical SMILES for 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol is CN(C)c1ccc(CNCC2(O)CCSCC2)cc1.
What is the InChIKey of 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol?
The InChIKey is JTNFCNNMQQSQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-17(2)14-5-3-13(4-6-14)11-16-12-15(18)7-9-19-10-8-15/h3-6,16,18H,7-12H2,1-2H3.
What are the key properties of 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol?
4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol has a molecular weight of 280.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol is sourced from PubChem (CID 111436704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).