5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine

C17H22N2S2 — CID 79953339

IUPAC5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine
SMILESCc1nc(-c2ccc(NC3CSCC(C)(C)C3)cc2)cs1
InChIInChI=1S/C17H22N2S2/c1-12-18-16(10-21-12)13-4-6-14(7-5-13)19-15-8-17(2,3)11-20-9-15/h4-7,10,15,19H,8-9,11H2,1-3H3
InChIKeySLUGIOIBOPQQET-UHFFFAOYSA-N
MW318.51 g/mol
LogP5.06
Rot. Bonds3

About 5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine

5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine (PubChem CID 79953339) has the molecular formula C17H22N2S2 and a molecular weight of 318.51 g/mol. Its IUPAC name is 5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine
PubChem CID79953339
Molecular FormulaC17H22N2S2
Molecular Weight318.51 g/mol
Exact Mass318.12
IUPAC Name5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine
SMILESCc1nc(-c2ccc(NC3CSCC(C)(C)C3)cc2)cs1
InChIInChI=1S/C17H22N2S2/c1-12-18-16(10-21-12)13-4-6-14(7-5-13)19-15-8-17(2,3)11-20-9-15/h4-7,10,15,19H,8-9,11H2,1-3H3
InChIKeySLUGIOIBOPQQET-UHFFFAOYSA-N
XLogP5.06
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine?
The IUPAC name of 5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine (CID 79953339) is 5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine?
The canonical SMILES for 5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine is Cc1nc(-c2ccc(NC3CSCC(C)(C)C3)cc2)cs1.
What is the InChIKey of 5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine?
The InChIKey is SLUGIOIBOPQQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S2/c1-12-18-16(10-21-12)13-4-6-14(7-5-13)19-15-8-17(2,3)11-20-9-15/h4-7,10,15,19H,8-9,11H2,1-3H3.
What are the key properties of 5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine?
5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine has a molecular weight of 318.51 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thian-3-amine is sourced from PubChem (CID 79953339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).