1-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]sulfanyl]ethyl]-3-methylthiourea

C24H35N4PS2 — CID 134471111

IUPAC1-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]sulfanyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCSP1N(C(C)C)[C@H](c2ccccc2)[C@@H](c2ccccc2)N1C(C)C
InChIInChI=1S/C24H35N4PS2/c1-18(2)27-22(20-12-8-6-9-13-20)23(21-14-10-7-11-15-21)28(19(3)4)29(27)31-17-16-26-24(30)25-5/h6-15,18-19,22-23H,16-17H2,1-5H3,(H2,25,26,30)/t22-,23-/m1/s1
InChIKeyAEUYBSVQAUTERD-DHIUTWEWSA-N
MW474.68 g/mol
LogP5.96
Rot. Bonds8

About 1-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]sulfanyl]ethyl]-3-methylthiourea

1-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]sulfanyl]ethyl]-3-methylthiourea (PubChem CID 134471111) has the molecular formula C24H35N4PS2 and a molecular weight of 474.68 g/mol. Its IUPAC name is 1-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]sulfanyl]ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]sulfanyl]ethyl]-3-methylthiourea
PubChem CID134471111
Molecular FormulaC24H35N4PS2
Molecular Weight474.68 g/mol
Exact Mass474.20
IUPAC Name1-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]sulfanyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCSP1N(C(C)C)[C@H](c2ccccc2)[C@@H](c2ccccc2)N1C(C)C
InChIInChI=1S/C24H35N4PS2/c1-18(2)27-22(20-12-8-6-9-13-20)23(21-14-10-7-11-15-21)28(19(3)4)29(27)31-17-16-26-24(30)25-5/h6-15,18-19,22-23H,16-17H2,1-5H3,(H2,25,26,30)/t22-,23-/m1/s1
InChIKeyAEUYBSVQAUTERD-DHIUTWEWSA-N
XLogP5.96
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]sulfanyl]ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]sulfanyl]ethyl]-3-methylthiourea (CID 134471111) is 1-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]sulfanyl]ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]sulfanyl]ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]sulfanyl]ethyl]-3-methylthiourea is CNC(=S)NCCSP1N(C(C)C)[C@H](c2ccccc2)[C@@H](c2ccccc2)N1C(C)C.
What is the InChIKey of 1-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]sulfanyl]ethyl]-3-methylthiourea?
The InChIKey is AEUYBSVQAUTERD-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H35N4PS2/c1-18(2)27-22(20-12-8-6-9-13-20)23(21-14-10-7-11-15-21)28(19(3)4)29(27)31-17-16-26-24(30)25-5/h6-15,18-19,22-23H,16-17H2,1-5H3,(H2,25,26,30)/t22-,23-/m1/s1.
What are the key properties of 1-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]sulfanyl]ethyl]-3-methylthiourea?
1-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]sulfanyl]ethyl]-3-methylthiourea has a molecular weight of 474.68 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(4R,5R)-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-yl]sulfanyl]ethyl]-3-methylthiourea is sourced from PubChem (CID 134471111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).