4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine

C18H31NOS — CID 107784358

IUPAC4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine
SMILESCCCNC1CCC(C(C)(C)C)CC1Sc1ccoc1C
InChIInChI=1S/C18H31NOS/c1-6-10-19-15-8-7-14(18(3,4)5)12-17(15)21-16-9-11-20-13(16)2/h9,11,14-15,17,19H,6-8,10,12H2,1-5H3
InChIKeyVSJFIABNYAVQSZ-UHFFFAOYSA-N
MW309.52 g/mol
LogP5.26
Rot. Bonds5

About 4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine

4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine (PubChem CID 107784358) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine
PubChem CID107784358
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC Name4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine
SMILESCCCNC1CCC(C(C)(C)C)CC1Sc1ccoc1C
InChIInChI=1S/C18H31NOS/c1-6-10-19-15-8-7-14(18(3,4)5)12-17(15)21-16-9-11-20-13(16)2/h9,11,14-15,17,19H,6-8,10,12H2,1-5H3
InChIKeyVSJFIABNYAVQSZ-UHFFFAOYSA-N
XLogP5.26
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine
CID 114001243
4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine
CID 64621738
4-tert-butyl-N-propyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexan-1-amine
CID 64649388
4-tert-butyl-2-(2-methylpropylsulfanyl)-N-propylcyclohexan-1-amine
CID 64611522
N-ethyl-2-(2-methylfuran-3-yl)sulfanylcyclopentan-1-amine
CID 107784168
N-ethyl-2-methyl-3-(2-methylfuran-3-yl)sulfanylcyclopentan-1-amine
CID 107784132
N-ethyl-2-(2-methylfuran-3-yl)sulfanylcyclooctan-1-amine
CID 107784224
4-tert-butyl-2-(oxolan-2-ylmethylsulfanyl)-N-propylcyclohexan-1-amine
CID 106496874
N-ethyl-4,4-dimethyl-2-(2-methylfuran-3-yl)sulfanylcyclohexan-1-amine
CID 107784243
ethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate
CID 64615662
4-tert-butyl-2-methylsulfinyl-N-propylcyclohexan-1-amine
CID 64657231
4-(2-methylbutan-2-yl)-2-methylsulfanyl-N-propylcyclohexan-1-amine
CID 64625882

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine?
The IUPAC name of 4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine (CID 107784358) is 4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine.
What is the SMILES notation for 4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine?
The canonical SMILES for 4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine is CCCNC1CCC(C(C)(C)C)CC1Sc1ccoc1C.
What is the InChIKey of 4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine?
The InChIKey is VSJFIABNYAVQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-6-10-19-15-8-7-14(18(3,4)5)12-17(15)21-16-9-11-20-13(16)2/h9,11,14-15,17,19H,6-8,10,12H2,1-5H3.
What are the key properties of 4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine?
4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine has a molecular weight of 309.52 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine is sourced from PubChem (CID 107784358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).