N-[4-[(dimethylamino)methyl]phenyl]thian-4-amine

C14H22N2S — CID 43747361

IUPACN-[4-[(dimethylamino)methyl]phenyl]thian-4-amine
SMILESCN(C)Cc1ccc(NC2CCSCC2)cc1
InChIInChI=1S/C14H22N2S/c1-16(2)11-12-3-5-13(6-4-12)15-14-7-9-17-10-8-14/h3-6,14-15H,7-11H2,1-2H3
InChIKeyOTZCMBUSNUSPQX-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.06
Rot. Bonds4

About N-[4-[(dimethylamino)methyl]phenyl]thian-4-amine

N-[4-[(dimethylamino)methyl]phenyl]thian-4-amine (PubChem CID 43747361) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]phenyl]thian-4-amine.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]phenyl]thian-4-amine
PubChem CID43747361
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC NameN-[4-[(dimethylamino)methyl]phenyl]thian-4-amine
SMILESCN(C)Cc1ccc(NC2CCSCC2)cc1
InChIInChI=1S/C14H22N2S/c1-16(2)11-12-3-5-13(6-4-12)15-14-7-9-17-10-8-14/h3-6,14-15H,7-11H2,1-2H3
InChIKeyOTZCMBUSNUSPQX-UHFFFAOYSA-N
XLogP3.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-4-[(dimethylamino)methyl]aniline
CID 43747284
4-[(dimethylamino)methyl]-N-(3,5-dimethylcyclohexyl)aniline
CID 64753180
3-N-[4-[(dimethylamino)methyl]phenyl]cyclopentane-1,3-diamine
CID 79462759
N-[4-[2-(dimethylamino)ethoxy]phenyl]thian-4-amine
CID 54863930
N,N-dimethyl-4-(thian-4-ylamino)benzamide
CID 43682033
4-[(dimethylamino)methyl]-N-(2,6-dimethylcyclohexyl)aniline
CID 43747227
N-(4-ethoxyphenyl)thian-4-amine
CID 43394937
N-[4-(morpholin-4-ylmethyl)phenyl]thian-4-amine
CID 21192595
N-[4-(pyrazol-1-ylmethyl)phenyl]thian-4-amine
CID 54863506
N-[4-[(dimethylamino)methyl]phenyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364289
N-methyl-4-(thian-4-ylamino)benzamide
CID 43683708
ethyl 4-(thian-4-ylamino)benzoate
CID 43511385

Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]thian-4-amine?
The IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]thian-4-amine (CID 43747361) is N-[4-[(dimethylamino)methyl]phenyl]thian-4-amine.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]phenyl]thian-4-amine?
The canonical SMILES for N-[4-[(dimethylamino)methyl]phenyl]thian-4-amine is CN(C)Cc1ccc(NC2CCSCC2)cc1.
What is the InChIKey of N-[4-[(dimethylamino)methyl]phenyl]thian-4-amine?
The InChIKey is OTZCMBUSNUSPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-16(2)11-12-3-5-13(6-4-12)15-14-7-9-17-10-8-14/h3-6,14-15H,7-11H2,1-2H3.
What are the key properties of N-[4-[(dimethylamino)methyl]phenyl]thian-4-amine?
N-[4-[(dimethylamino)methyl]phenyl]thian-4-amine has a molecular weight of 250.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dimethylamino)methyl]phenyl]thian-4-amine is sourced from PubChem (CID 43747361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).