1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea

C32H30N4P2S — CID 170899897

IUPAC1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea
SMILESS=C(Nc1ccccn1)NN(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30N4P2S/c39-32(34-31-23-13-14-24-33-31)35-36(25-37(27-15-5-1-6-16-27)28-17-7-2-8-18-28)26-38(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-24H,25-26H2,(H2,33,34,35,39)
InChIKeyZHXWMPKOCGNBJS-UHFFFAOYSA-N
MW564.64 g/mol
LogP5.77
Rot. Bonds10

About 1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea

1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea (PubChem CID 170899897) has the molecular formula C32H30N4P2S and a molecular weight of 564.64 g/mol. Its IUPAC name is 1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea
PubChem CID170899897
Molecular FormulaC32H30N4P2S
Molecular Weight564.64 g/mol
Exact Mass564.17
IUPAC Name1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea
SMILESS=C(Nc1ccccn1)NN(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30N4P2S/c39-32(34-31-23-13-14-24-33-31)35-36(25-37(27-15-5-1-6-16-27)28-17-7-2-8-18-28)26-38(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-24H,25-26H2,(H2,33,34,35,39)
InChIKeyZHXWMPKOCGNBJS-UHFFFAOYSA-N
XLogP5.77
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea?
The IUPAC name of 1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea (CID 170899897) is 1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea is S=C(Nc1ccccn1)NN(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea?
The InChIKey is ZHXWMPKOCGNBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4P2S/c39-32(34-31-23-13-14-24-33-31)35-36(25-37(27-15-5-1-6-16-27)28-17-7-2-8-18-28)26-38(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-24H,25-26H2,(H2,33,34,35,39).
What are the key properties of 1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea?
1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea has a molecular weight of 564.64 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea is sourced from PubChem (CID 170899897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).