4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine

C16H25NS — CID 79948866

IUPAC4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine
SMILESCc1ccc(C(C)NC2CSCCC2(C)C)cc1
InChIInChI=1S/C16H25NS/c1-12-5-7-14(8-6-12)13(2)17-15-11-18-10-9-16(15,3)4/h5-8,13,15,17H,9-11H2,1-4H3
InChIKeyURGILSHZVYLRBX-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.18
Rot. Bonds3

About 4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine

4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine (PubChem CID 79948866) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine
PubChem CID79948866
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine
SMILESCc1ccc(C(C)NC2CSCCC2(C)C)cc1
InChIInChI=1S/C16H25NS/c1-12-5-7-14(8-6-12)13(2)17-15-11-18-10-9-16(15,3)4/h5-8,13,15,17H,9-11H2,1-4H3
InChIKeyURGILSHZVYLRBX-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thian-3-amine
CID 79954836
N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 79948000
N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine
CID 79951727
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 81396655
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine
CID 79954483
4,4-dimethyl-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexan-1-amine
CID 81349448
2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol
CID 79947872
4,4-dimethyl-N-(1-thiophen-2-ylpropan-2-yl)thian-3-amine
CID 79948426
N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine
CID 79948608
N-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine
CID 81387257
N-[1-(4-methylphenyl)ethyl]cyclopropanamine
CID 16771025
N-[1-(4-methylphenyl)ethyl]-3-propan-2-ylcyclobutan-1-amine
CID 103561638

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine (CID 79948866) is 4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine is Cc1ccc(C(C)NC2CSCCC2(C)C)cc1.
What is the InChIKey of 4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine?
The InChIKey is URGILSHZVYLRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-12-5-7-14(8-6-12)13(2)17-15-11-18-10-9-16(15,3)4/h5-8,13,15,17H,9-11H2,1-4H3.
What are the key properties of 4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine?
4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine has a molecular weight of 263.45 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine is sourced from PubChem (CID 79948866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).