trans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine

C30H32N2P2S2 — CID 102079929

IUPACtrans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine
SMILESS=P(N[C@H]1CCCC[C@@H]1NP(=S)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32N2P2S2/c35-33(25-15-5-1-6-16-25,26-17-7-2-8-18-26)31-29-23-13-14-24-30(29)32-34(36,27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22,29-30H,13-14,23-24H2,(H,31,35)(H,32,36)/t29-,30-/m0/s1
InChIKeyAJEQCKWWYJOAJP-KYJUHHDHSA-N
MW546.68 g/mol
LogP5.57
Rot. Bonds8

About trans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine

trans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine (PubChem CID 102079929) has the molecular formula C30H32N2P2S2 and a molecular weight of 546.68 g/mol. Its IUPAC name is trans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine
PubChem CID102079929
Molecular FormulaC30H32N2P2S2
Molecular Weight546.68 g/mol
Exact Mass546.15
IUPAC Nametrans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine
SMILESS=P(N[C@H]1CCCC[C@@H]1NP(=S)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32N2P2S2/c35-33(25-15-5-1-6-16-25,26-17-7-2-8-18-26)31-29-23-13-14-24-30(29)32-34(36,27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22,29-30H,13-14,23-24H2,(H,31,35)(H,32,36)/t29-,30-/m0/s1
InChIKeyAJEQCKWWYJOAJP-KYJUHHDHSA-N
XLogP5.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine with MolForge

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

Launch Full Analysis

Related Compounds

cis-(1R,2S)-1-N,2-N-diphenylcyclohexane-1,2-diamine
CID 142660752
trans-(1R,2R)-N-diphenylphosphoryl-2-piperidin-1-ylcyclohexan-1-amine
CID 71507056
N-cyclohexyl-1-diphenylphosphinothioylformamide
CID 132535100
trans-(1S,2S)-2-diphenylphosphinothioylsulfanylcyclohexan-1-ol
CID 101201910
trans-(1S,2S)-1-N,2-N-bis(diphenylphosphanyl)cyclohexane-1,2-diamine
CID 87643096
cyclopentylmethylidene(triphenyl)-lambda5-phosphane
CID 14064941
2-diphenylphosphoryl-N-[(1R,2R)-2-[(2-diphenylphosphorylbenzoyl)amino]cyclohexyl]benzamide
CID 100933455
(1,3-dicyclohexylimidazolidin-2-ylidene)-triphenyl-λ5-phosphane
CID 159097168
2-N-benzyl-1-N-methylcyclohexane-1,2-diamine
CID 149139761
[1-cyclopentylethenyl(methyl)phosphoryl]benzene
CID 59707589
cyclohexen-1-yl-diphenyl-sulfanylidene-lambda5-phosphane
CID 15882408
2-N-(4-phenylphenyl)cyclohexane-1,2-diamine
CID 115117777

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine (CID 102079929) is trans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine is S=P(N[C@H]1CCCC[C@@H]1NP(=S)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of trans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine?
The InChIKey is AJEQCKWWYJOAJP-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H32N2P2S2/c35-33(25-15-5-1-6-16-25,26-17-7-2-8-18-26)31-29-23-13-14-24-30(29)32-34(36,27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22,29-30H,13-14,23-24H2,(H,31,35)(H,32,36)/t29-,30-/m0/s1.
What are the key properties of trans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine?
trans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine has a molecular weight of 546.68 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-N,2-N-bis(diphenylphosphinothioyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 102079929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).