4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine

C19H31NS — CID 64621738

IUPAC4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine
SMILESCCCNC1CCC(C(C)(C)C)CC1Sc1ccccc1
InChIInChI=1S/C19H31NS/c1-5-13-20-17-12-11-15(19(2,3)4)14-18(17)21-16-9-7-6-8-10-16/h6-10,15,17-18,20H,5,11-14H2,1-4H3
InChIKeyFBYJRROOLQSMMK-UHFFFAOYSA-N
MW305.53 g/mol
LogP5.36
Rot. Bonds5

About 4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine

4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine (PubChem CID 64621738) has the molecular formula C19H31NS and a molecular weight of 305.53 g/mol. Its IUPAC name is 4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine
PubChem CID64621738
Molecular FormulaC19H31NS
Molecular Weight305.53 g/mol
Exact Mass305.22
IUPAC Name4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine
SMILESCCCNC1CCC(C(C)(C)C)CC1Sc1ccccc1
InChIInChI=1S/C19H31NS/c1-5-13-20-17-12-11-15(19(2,3)4)14-18(17)21-16-9-7-6-8-10-16/h6-10,15,17-18,20H,5,11-14H2,1-4H3
InChIKeyFBYJRROOLQSMMK-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine
CID 64621345
2-phenylsulfanyl-N-propylcyclopentan-1-amine
CID 22486376
4-tert-butyl-2-(2-methylfuran-3-yl)sulfanyl-N-propylcyclohexan-1-amine
CID 107784358
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,4-diethyl-2-phenylsulfanylcyclohexan-1-amine
CID 64620754
4-phenyl-2-propan-2-ylsulfanyl-N-propylcyclohexan-1-amine
CID 64633246
4-(2-methylbutan-2-yl)-2-methylsulfanyl-N-propylcyclohexan-1-amine
CID 64625882
4-tert-butyl-2-methylsulfinyl-N-propylcyclohexan-1-amine
CID 64657231
2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine
CID 64631848
4-tert-butyl-N-propyl-2-(thiophen-2-ylmethyl)cyclohexan-1-amine
CID 63401632
ethyl 2-[5-tert-butyl-2-(propylamino)cyclohexyl]sulfanylacetate
CID 64615662

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine?
The IUPAC name of 4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine (CID 64621738) is 4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine.
What is the SMILES notation for 4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine?
The canonical SMILES for 4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine is CCCNC1CCC(C(C)(C)C)CC1Sc1ccccc1.
What is the InChIKey of 4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine?
The InChIKey is FBYJRROOLQSMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NS/c1-5-13-20-17-12-11-15(19(2,3)4)14-18(17)21-16-9-7-6-8-10-16/h6-10,15,17-18,20H,5,11-14H2,1-4H3.
What are the key properties of 4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine?
4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine has a molecular weight of 305.53 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-phenylsulfanyl-N-propylcyclohexan-1-amine is sourced from PubChem (CID 64621738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).