N-bis[cyclohexyl(propan-2-ylsulfanyl)amino]phosphinothioyl-N-propan-2-ylsulfanylcyclohexanamine

C27H54N3PS4 — CID 54202542

IUPACN-bis[cyclohexyl(propan-2-ylsulfanyl)amino]phosphinothioyl-N-propan-2-ylsulfanylcyclohexanamine
SMILESCC(C)SN(C1CCCCC1)P(=S)(N(SC(C)C)C1CCCCC1)N(SC(C)C)C1CCCCC1
InChIInChI=1S/C27H54N3PS4/c1-22(2)33-28(25-16-10-7-11-17-25)31(32,29(34-23(3)4)26-18-12-8-13-19-26)30(35-24(5)6)27-20-14-9-15-21-27/h22-27H,7-21H2,1-6H3
InChIKeyPQGVWQHKGUWXAO-UHFFFAOYSA-N
MW579.99 g/mol
LogP10.28
Rot. Bonds12

About N-bis[cyclohexyl(propan-2-ylsulfanyl)amino]phosphinothioyl-N-propan-2-ylsulfanylcyclohexanamine

N-bis[cyclohexyl(propan-2-ylsulfanyl)amino]phosphinothioyl-N-propan-2-ylsulfanylcyclohexanamine (PubChem CID 54202542) has the molecular formula C27H54N3PS4 and a molecular weight of 579.99 g/mol. Its IUPAC name is N-bis[cyclohexyl(propan-2-ylsulfanyl)amino]phosphinothioyl-N-propan-2-ylsulfanylcyclohexanamine.

Molecular Properties

Compound NameN-bis[cyclohexyl(propan-2-ylsulfanyl)amino]phosphinothioyl-N-propan-2-ylsulfanylcyclohexanamine
PubChem CID54202542
Molecular FormulaC27H54N3PS4
Molecular Weight579.99 g/mol
Exact Mass579.29
IUPAC NameN-bis[cyclohexyl(propan-2-ylsulfanyl)amino]phosphinothioyl-N-propan-2-ylsulfanylcyclohexanamine
SMILESCC(C)SN(C1CCCCC1)P(=S)(N(SC(C)C)C1CCCCC1)N(SC(C)C)C1CCCCC1
InChIInChI=1S/C27H54N3PS4/c1-22(2)33-28(25-16-10-7-11-17-25)31(32,29(34-23(3)4)26-18-12-8-13-19-26)30(35-24(5)6)27-20-14-9-15-21-27/h22-27H,7-21H2,1-6H3
InChIKeyPQGVWQHKGUWXAO-UHFFFAOYSA-N
XLogP10.28
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.99
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-bis[cyclohexyl(propan-2-ylsulfanyl)amino]phosphinothioyl-N-propan-2-ylsulfanylcyclohexanamine?
The IUPAC name of N-bis[cyclohexyl(propan-2-ylsulfanyl)amino]phosphinothioyl-N-propan-2-ylsulfanylcyclohexanamine (CID 54202542) is N-bis[cyclohexyl(propan-2-ylsulfanyl)amino]phosphinothioyl-N-propan-2-ylsulfanylcyclohexanamine.
What is the SMILES notation for N-bis[cyclohexyl(propan-2-ylsulfanyl)amino]phosphinothioyl-N-propan-2-ylsulfanylcyclohexanamine?
The canonical SMILES for N-bis[cyclohexyl(propan-2-ylsulfanyl)amino]phosphinothioyl-N-propan-2-ylsulfanylcyclohexanamine is CC(C)SN(C1CCCCC1)P(=S)(N(SC(C)C)C1CCCCC1)N(SC(C)C)C1CCCCC1.
What is the InChIKey of N-bis[cyclohexyl(propan-2-ylsulfanyl)amino]phosphinothioyl-N-propan-2-ylsulfanylcyclohexanamine?
The InChIKey is PQGVWQHKGUWXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N3PS4/c1-22(2)33-28(25-16-10-7-11-17-25)31(32,29(34-23(3)4)26-18-12-8-13-19-26)30(35-24(5)6)27-20-14-9-15-21-27/h22-27H,7-21H2,1-6H3.
What are the key properties of N-bis[cyclohexyl(propan-2-ylsulfanyl)amino]phosphinothioyl-N-propan-2-ylsulfanylcyclohexanamine?
N-bis[cyclohexyl(propan-2-ylsulfanyl)amino]phosphinothioyl-N-propan-2-ylsulfanylcyclohexanamine has a molecular weight of 579.99 g/mol, XLogP of 10.28, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis[cyclohexyl(propan-2-ylsulfanyl)amino]phosphinothioyl-N-propan-2-ylsulfanylcyclohexanamine is sourced from PubChem (CID 54202542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).