trans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine

C19H26N2S2 — CID 118584802

IUPACtrans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
SMILESc1ccc(SCCN[C@@H]2CCCC[C@H]2NCc2cccs2)cc1
InChIInChI=1S/C19H26N2S2/c1-2-7-16(8-3-1)23-14-12-20-18-10-4-5-11-19(18)21-15-17-9-6-13-22-17/h1-3,6-9,13,18-21H,4-5,10-12,14-15H2/t18-,19-/m1/s1
InChIKeyYAICBPRFSYWOHV-RTBURBONSA-N
MW346.56 g/mol
LogP4.53
Rot. Bonds8

About trans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine

trans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine (PubChem CID 118584802) has the molecular formula C19H26N2S2 and a molecular weight of 346.56 g/mol. Its IUPAC name is trans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
PubChem CID118584802
Molecular FormulaC19H26N2S2
Molecular Weight346.56 g/mol
Exact Mass346.15
IUPAC Nametrans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
SMILESc1ccc(SCCN[C@@H]2CCCC[C@H]2NCc2cccs2)cc1
InChIInChI=1S/C19H26N2S2/c1-2-7-16(8-3-1)23-14-12-20-18-10-4-5-11-19(18)21-15-17-9-6-13-22-17/h1-3,6-9,13,18-21H,4-5,10-12,14-15H2/t18-,19-/m1/s1
InChIKeyYAICBPRFSYWOHV-RTBURBONSA-N
XLogP4.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze trans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine with MolForge

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Related Compounds

2-phenylsulfanyl-N-(thiophen-2-ylmethyl)ethanamine
CID 60664664
2-chloro-N-(thiophen-2-ylmethyl)cyclohexan-1-amine
CID 65025495
N-(thiophen-2-ylmethyl)cycloheptanamine
CID 4719997
trans-(1R,2S)-2-phenyl-N-(thiophen-2-ylmethyl)cyclopropan-1-amine
CID 46869807
N-cyclopentyloxy-2-phenylsulfanylethanamine
CID 83235558
2,3-dimethyl-N-(thiophen-2-ylmethyl)cyclobutan-1-amine
CID 131154099
2-morpholin-3-yl-N-(2-phenylsulfanylethyl)cyclopentan-1-amine
CID 120914703
N-(2-phenylsulfanylethyl)oxolan-3-amine
CID 63335095
N-(thiophen-2-ylmethyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 20726965
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 55092488
N-propyl-2-(2-thiophen-2-ylethyl)cyclohexan-1-amine
CID 55237095
N'-cyclopentyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 142036010

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine (CID 118584802) is trans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine is c1ccc(SCCN[C@@H]2CCCC[C@H]2NCc2cccs2)cc1.
What is the InChIKey of trans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine?
The InChIKey is YAICBPRFSYWOHV-RTBURBONSA-N. The full InChI is InChI=1S/C19H26N2S2/c1-2-7-16(8-3-1)23-14-12-20-18-10-4-5-11-19(18)21-15-17-9-6-13-22-17/h1-3,6-9,13,18-21H,4-5,10-12,14-15H2/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine?
trans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine has a molecular weight of 346.56 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 118584802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).