N,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine

C25H47NS — CID 174297879

IUPACN,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine
SMILESC=C(SC1CC(C)[C@H](C[C@@H]2CC[C@H](C)[C@H](C)C2C)C(CC)C1)N(CC)CC
InChIInChI=1S/C25H47NS/c1-9-22-15-24(27-21(8)26(10-2)11-3)14-18(5)25(22)16-23-13-12-17(4)19(6)20(23)7/h17-20,22-25H,8-16H2,1-7H3/t17-,18?,19-,20?,22?,23-,24?,25-/m0/s1
InChIKeyYBUHLSLPNXKLSL-LDWYUUQSSA-N
MW393.73 g/mol
LogP7.68
Rot. Bonds8

About N,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine

N,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine (PubChem CID 174297879) has the molecular formula C25H47NS and a molecular weight of 393.73 g/mol. Its IUPAC name is N,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine.

Molecular Properties

Compound NameN,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine
PubChem CID174297879
Molecular FormulaC25H47NS
Molecular Weight393.73 g/mol
Exact Mass393.34
IUPAC NameN,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine
SMILESC=C(SC1CC(C)[C@H](C[C@@H]2CC[C@H](C)[C@H](C)C2C)C(CC)C1)N(CC)CC
InChIInChI=1S/C25H47NS/c1-9-22-15-24(27-21(8)26(10-2)11-3)14-18(5)25(22)16-23-13-12-17(4)19(6)20(23)7/h17-20,22-25H,8-16H2,1-7H3/t17-,18?,19-,20?,22?,23-,24?,25-/m0/s1
InChIKeyYBUHLSLPNXKLSL-LDWYUUQSSA-N
XLogP7.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.73
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine?
The IUPAC name of N,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine (CID 174297879) is N,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine.
What is the SMILES notation for N,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine?
The canonical SMILES for N,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine is C=C(SC1CC(C)[C@H](C[C@@H]2CC[C@H](C)[C@H](C)C2C)C(CC)C1)N(CC)CC.
What is the InChIKey of N,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine?
The InChIKey is YBUHLSLPNXKLSL-LDWYUUQSSA-N. The full InChI is InChI=1S/C25H47NS/c1-9-22-15-24(27-21(8)26(10-2)11-3)14-18(5)25(22)16-23-13-12-17(4)19(6)20(23)7/h17-20,22-25H,8-16H2,1-7H3/t17-,18?,19-,20?,22?,23-,24?,25-/m0/s1.
What are the key properties of N,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine?
N,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine has a molecular weight of 393.73 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[(4S)-3-ethyl-5-methyl-4-[[(1S,3S,4S)-2,3,4-trimethylcyclohexyl]methyl]cyclohexyl]sulfanylethenamine is sourced from PubChem (CID 174297879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).