4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol

C16H20N2OS2 — CID 111436762

IUPAC4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol
SMILESOC1(CNCc2csc(-c3ccccc3)n2)CCSCC1
InChIInChI=1S/C16H20N2OS2/c19-16(6-8-20-9-7-16)12-17-10-14-11-21-15(18-14)13-4-2-1-3-5-13/h1-5,11,17,19H,6-10,12H2
InChIKeyGKQUUPFFCPPFQC-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.16
Rot. Bonds5

About 4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol

4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol (PubChem CID 111436762) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol.

Molecular Properties

Compound Name4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol
PubChem CID111436762
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC Name4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol
SMILESOC1(CNCc2csc(-c3ccccc3)n2)CCSCC1
InChIInChI=1S/C16H20N2OS2/c19-16(6-8-20-9-7-16)12-17-10-14-11-21-15(18-14)13-4-2-1-3-5-13/h1-5,11,17,19H,6-10,12H2
InChIKeyGKQUUPFFCPPFQC-UHFFFAOYSA-N
XLogP3.16
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol
CID 111436720
1-[[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]methyl]cyclohexan-1-ol
CID 119108451
(2-phenyl-1,3-thiazol-4-yl)methanamine;dihydrochloride
CID 13196628
1-[(2-phenyl-1,3-thiazol-4-yl)methylamino]cyclobutane-1-carboxylic acid
CID 81167912
4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol
CID 111436641
1-[[(4-phenylphenyl)methylamino]methyl]cyclobutan-1-ol
CID 115621532
1-[[(4-phenyl-1,3-thiazol-2-yl)methylamino]methyl]cyclopentan-1-ol
CID 63934325
1-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]cyclobutan-1-ol
CID 115621582
4-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]thian-4-ol
CID 111436780
1-naphthalen-1-yl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine
CID 90124709
4-(aminomethyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide;hydrochloride
CID 120924757
3-[(pyridin-2-ylmethylamino)methyl]thiolan-3-ol
CID 111629685

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol?
The IUPAC name of 4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol (CID 111436762) is 4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol.
What is the SMILES notation for 4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol?
The canonical SMILES for 4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol is OC1(CNCc2csc(-c3ccccc3)n2)CCSCC1.
What is the InChIKey of 4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol?
The InChIKey is GKQUUPFFCPPFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS2/c19-16(6-8-20-9-7-16)12-17-10-14-11-21-15(18-14)13-4-2-1-3-5-13/h1-5,11,17,19H,6-10,12H2.
What are the key properties of 4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol?
4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol has a molecular weight of 320.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-phenyl-1,3-thiazol-4-yl)methylamino]methyl]thian-4-ol is sourced from PubChem (CID 111436762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).