[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]methanethiol

C12H14N2S2 — CID 82131509

IUPAC[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]methanethiol
SMILESCN(C)c1ccc(-c2nc(CS)cs2)cc1
InChIInChI=1S/C12H14N2S2/c1-14(2)11-5-3-9(4-6-11)12-13-10(7-15)8-16-12/h3-6,8,15H,7H2,1-2H3
InChIKeyBRGOQBFAXASUAF-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.31
Rot. Bonds3

About [2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]methanethiol

[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]methanethiol (PubChem CID 82131509) has the molecular formula C12H14N2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is [2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]methanethiol
PubChem CID82131509
Molecular FormulaC12H14N2S2
Molecular Weight250.39 g/mol
Exact Mass250.06
IUPAC Name[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]methanethiol
SMILESCN(C)c1ccc(-c2nc(CS)cs2)cc1
InChIInChI=1S/C12H14N2S2/c1-14(2)11-5-3-9(4-6-11)12-13-10(7-15)8-16-12/h3-6,8,15H,7H2,1-2H3
InChIKeyBRGOQBFAXASUAF-UHFFFAOYSA-N
XLogP3.31
TPSA16.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]acetate
CID 78913070
ethyl 2-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]acetate
CID 78913066
4-(dimethylamino)-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 47093407
N-[4-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]phenyl]-N-ethylmethanesulfonamide
CID 9173901
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,N-dimethylethanamine
CID 3031961
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
2-(4-methylphenyl)-4-propyl-1,3-thiazole
CID 115641441
4-[4-(chloromethyl)-1,3-thiazol-2-yl]-N',N'-dimethylbenzohydrazide
CID 83020344
[2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol
CID 82515904
N-[4-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]phenyl]propanamide
CID 9173882
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 134049483
ethane;4-ethyl-2-phenyl-1,3-thiazole
CID 91427044

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]methanethiol?
The IUPAC name of [2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]methanethiol (CID 82131509) is [2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]methanethiol.
What is the SMILES notation for [2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]methanethiol?
The canonical SMILES for [2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]methanethiol is CN(C)c1ccc(-c2nc(CS)cs2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]methanethiol?
The InChIKey is BRGOQBFAXASUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S2/c1-14(2)11-5-3-9(4-6-11)12-13-10(7-15)8-16-12/h3-6,8,15H,7H2,1-2H3.
What are the key properties of [2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]methanethiol?
[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]methanethiol has a molecular weight of 250.39 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]methanethiol is sourced from PubChem (CID 82131509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).