N-(thian-4-yl)-1,3-dihydro-2-benzofuran-5-amine

C13H17NOS — CID 115881535

IUPACN-(thian-4-yl)-1,3-dihydro-2-benzofuran-5-amine
SMILESc1cc2c(cc1NC1CCSCC1)COC2
InChIInChI=1S/C13H17NOS/c1-2-13(7-11-9-15-8-10(1)11)14-12-3-5-16-6-4-12/h1-2,7,12,14H,3-6,8-9H2
InChIKeyKTNVBWRCRNUGIV-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.02
Rot. Bonds2

About N-(thian-4-yl)-1,3-dihydro-2-benzofuran-5-amine

N-(thian-4-yl)-1,3-dihydro-2-benzofuran-5-amine (PubChem CID 115881535) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is N-(thian-4-yl)-1,3-dihydro-2-benzofuran-5-amine.

Molecular Properties

Compound NameN-(thian-4-yl)-1,3-dihydro-2-benzofuran-5-amine
PubChem CID115881535
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC NameN-(thian-4-yl)-1,3-dihydro-2-benzofuran-5-amine
SMILESc1cc2c(cc1NC1CCSCC1)COC2
InChIInChI=1S/C13H17NOS/c1-2-13(7-11-9-15-8-10(1)11)14-12-3-5-16-6-4-12/h1-2,7,12,14H,3-6,8-9H2
InChIKeyKTNVBWRCRNUGIV-UHFFFAOYSA-N
XLogP3.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine
CID 113373403
N-(3-bromo-4-chlorophenyl)thian-4-amine
CID 75356399
N-(3-bromo-4-methylphenyl)thian-4-amine
CID 63333541
N-(2,3-dihydro-1H-inden-5-yl)thian-3-amine
CID 62871773
N-(4-bromo-3-methoxyphenyl)thian-4-amine
CID 79479282
N-(4-fluoro-3-methoxyphenyl)thian-4-amine
CID 114837670
N-(thian-4-yl)quinolin-6-amine
CID 62635274
N-[3-(trifluoromethyl)phenyl]thian-4-amine
CID 43511245
N-(4-fluoro-3-nitrophenyl)thian-4-amine
CID 43719372
N-[4-(morpholin-4-ylmethyl)phenyl]thian-4-amine
CID 21192595
3-(thian-4-ylamino)benzoic acid
CID 43511387
N-pentan-3-yl-1,3-dihydro-2-benzofuran-5-amine
CID 115922539

Frequently Asked Questions

What is the IUPAC name of N-(thian-4-yl)-1,3-dihydro-2-benzofuran-5-amine?
The IUPAC name of N-(thian-4-yl)-1,3-dihydro-2-benzofuran-5-amine (CID 115881535) is N-(thian-4-yl)-1,3-dihydro-2-benzofuran-5-amine.
What is the SMILES notation for N-(thian-4-yl)-1,3-dihydro-2-benzofuran-5-amine?
The canonical SMILES for N-(thian-4-yl)-1,3-dihydro-2-benzofuran-5-amine is c1cc2c(cc1NC1CCSCC1)COC2.
What is the InChIKey of N-(thian-4-yl)-1,3-dihydro-2-benzofuran-5-amine?
The InChIKey is KTNVBWRCRNUGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-2-13(7-11-9-15-8-10(1)11)14-12-3-5-16-6-4-12/h1-2,7,12,14H,3-6,8-9H2.
What are the key properties of N-(thian-4-yl)-1,3-dihydro-2-benzofuran-5-amine?
N-(thian-4-yl)-1,3-dihydro-2-benzofuran-5-amine has a molecular weight of 235.35 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-4-yl)-1,3-dihydro-2-benzofuran-5-amine is sourced from PubChem (CID 115881535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).