(3S)-N-(4-methoxyphenyl)thian-3-amine

C12H17NOS — CID 94885728

IUPAC(3S)-N-(4-methoxyphenyl)thian-3-amine
SMILESCOc1ccc(N[C@H]2CCCSC2)cc1
InChIInChI=1S/C12H17NOS/c1-14-12-6-4-10(5-7-12)13-11-3-2-8-15-9-11/h4-7,11,13H,2-3,8-9H2,1H3/t11-/m0/s1
InChIKeyAIGPYPXVHWYSAG-NSHDSACASA-N
MW223.34 g/mol
LogP3.00
Rot. Bonds3

About (3S)-N-(4-methoxyphenyl)thian-3-amine

(3S)-N-(4-methoxyphenyl)thian-3-amine (PubChem CID 94885728) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is (3S)-N-(4-methoxyphenyl)thian-3-amine.

Molecular Properties

Compound Name(3S)-N-(4-methoxyphenyl)thian-3-amine
PubChem CID94885728
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name(3S)-N-(4-methoxyphenyl)thian-3-amine
SMILESCOc1ccc(N[C@H]2CCCSC2)cc1
InChIInChI=1S/C12H17NOS/c1-14-12-6-4-10(5-7-12)13-11-3-2-8-15-9-11/h4-7,11,13H,2-3,8-9H2,1H3/t11-/m0/s1
InChIKeyAIGPYPXVHWYSAG-NSHDSACASA-N
XLogP3.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)cyclooctanamine
CID 29275692
6-methoxy-N-(thian-3-yl)pyridin-3-amine
CID 62873047
4-(thian-3-ylamino)phenol
CID 62873090
N-(2-chloro-5-methoxyphenyl)thian-3-amine
CID 62871830
(3R)-N-(3,4-dimethylphenyl)thian-3-amine
CID 94885650
4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine
CID 62873258
N-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine
CID 43686705
N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine
CID 55129736
4,6-dimethoxy-N-(thian-3-yl)-1,3,5-triazin-2-amine
CID 113249980
N-(4-phenoxyphenyl)thiolan-3-amine
CID 43192007
N-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine
CID 115726558
N-methyl-2-[4-(thian-3-ylamino)phenyl]acetamide
CID 62873267

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-methoxyphenyl)thian-3-amine?
The IUPAC name of (3S)-N-(4-methoxyphenyl)thian-3-amine (CID 94885728) is (3S)-N-(4-methoxyphenyl)thian-3-amine.
What is the SMILES notation for (3S)-N-(4-methoxyphenyl)thian-3-amine?
The canonical SMILES for (3S)-N-(4-methoxyphenyl)thian-3-amine is COc1ccc(N[C@H]2CCCSC2)cc1.
What is the InChIKey of (3S)-N-(4-methoxyphenyl)thian-3-amine?
The InChIKey is AIGPYPXVHWYSAG-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NOS/c1-14-12-6-4-10(5-7-12)13-11-3-2-8-15-9-11/h4-7,11,13H,2-3,8-9H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-N-(4-methoxyphenyl)thian-3-amine?
(3S)-N-(4-methoxyphenyl)thian-3-amine has a molecular weight of 223.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-methoxyphenyl)thian-3-amine is sourced from PubChem (CID 94885728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).