N-[(4-methylsulfanylphenyl)methyl]thian-3-amine

C13H19NS2 — CID 115676008

IUPACN-[(4-methylsulfanylphenyl)methyl]thian-3-amine
SMILESCSc1ccc(CNC2CCCSC2)cc1
InChIInChI=1S/C13H19NS2/c1-15-13-6-4-11(5-7-13)9-14-12-3-2-8-16-10-12/h4-7,12,14H,2-3,8-10H2,1H3
InChIKeyTUHLODLMOCPCIX-UHFFFAOYSA-N
MW253.44 g/mol
LogP3.39
Rot. Bonds4

About N-[(4-methylsulfanylphenyl)methyl]thian-3-amine

N-[(4-methylsulfanylphenyl)methyl]thian-3-amine (PubChem CID 115676008) has the molecular formula C13H19NS2 and a molecular weight of 253.44 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]thian-3-amine.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]thian-3-amine
PubChem CID115676008
Molecular FormulaC13H19NS2
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]thian-3-amine
SMILESCSc1ccc(CNC2CCCSC2)cc1
InChIInChI=1S/C13H19NS2/c1-15-13-6-4-11(5-7-13)9-14-12-3-2-8-16-10-12/h4-7,12,14H,2-3,8-10H2,1H3
InChIKeyTUHLODLMOCPCIX-UHFFFAOYSA-N
XLogP3.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylsulfanylphenyl)methyl]cycloheptanamine
CID 4722425
N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine
CID 104773477
N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine
CID 62880283
N-(2,3-dihydro-1H-inden-5-ylmethyl)thian-3-amine
CID 113250129
4-[(thian-3-ylamino)methyl]benzene-1,2-diol
CID 115869231
N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine
CID 115676145
[4-[(thiolan-3-ylamino)methyl]phenyl]methanol
CID 103062820
N-[(2,6-dimethylphenyl)methyl]thian-3-amine
CID 115897863
N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine
CID 115676100
N-[(4-propoxyphenyl)methyl]thiolan-3-amine
CID 103701552
N-[2-(4-methylsulfanylphenyl)ethyl]cyclopentanamine
CID 96661182
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-[[[(3S)-thian-3-yl]amino]methyl]phenyl]methanone
CID 99853621

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]thian-3-amine?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]thian-3-amine (CID 115676008) is N-[(4-methylsulfanylphenyl)methyl]thian-3-amine.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]thian-3-amine?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]thian-3-amine is CSc1ccc(CNC2CCCSC2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]thian-3-amine?
The InChIKey is TUHLODLMOCPCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS2/c1-15-13-6-4-11(5-7-13)9-14-12-3-2-8-16-10-12/h4-7,12,14H,2-3,8-10H2,1H3.
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]thian-3-amine?
N-[(4-methylsulfanylphenyl)methyl]thian-3-amine has a molecular weight of 253.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]thian-3-amine is sourced from PubChem (CID 115676008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).