1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea

C25H29N4PS — CID 134471141

IUPAC1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea
SMILESCN(CCCP1N(c2ccccc2)CCN1c1ccccc1)C(=S)Nc1ccccc1
InChIInChI=1S/C25H29N4PS/c1-27(25(31)26-22-12-5-2-6-13-22)18-11-21-30-28(23-14-7-3-8-15-23)19-20-29(30)24-16-9-4-10-17-24/h2-10,12-17H,11,18-21H2,1H3,(H,26,31)
InChIKeyJYVCPRHWTAWAOQ-UHFFFAOYSA-N
MW448.58 g/mol
LogP6.04
Rot. Bonds7

About 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea

1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea (PubChem CID 134471141) has the molecular formula C25H29N4PS and a molecular weight of 448.58 g/mol. Its IUPAC name is 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea
PubChem CID134471141
Molecular FormulaC25H29N4PS
Molecular Weight448.58 g/mol
Exact Mass448.19
IUPAC Name1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea
SMILESCN(CCCP1N(c2ccccc2)CCN1c1ccccc1)C(=S)Nc1ccccc1
InChIInChI=1S/C25H29N4PS/c1-27(25(31)26-22-12-5-2-6-13-22)18-11-21-30-28(23-14-7-3-8-15-23)19-20-29(30)24-16-9-4-10-17-24/h2-10,12-17H,11,18-21H2,1H3,(H,26,31)
InChIKeyJYVCPRHWTAWAOQ-UHFFFAOYSA-N
XLogP6.04
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-1-methyl-3-phenylthiourea
CID 118949793
1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea
CID 134471129
1-[(2R)-3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)-2-methylpropyl]-3-phenylthiourea
CID 134471130
1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea
CID 115878721
1-[(2R)-2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)amino]propyl]-3-phenylthiourea
CID 134475085
1,1-dibutyl-3-phenylthiourea
CID 3101699
1-(dimethylamino)-1,3-diphenylthiourea
CID 174700414
N-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide;N-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]-N-methylbenzamide;1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]-3-phenylurea
CID 158152731
1-methyl-3-phenyl-1-(pyridin-2-ylmethyl)thiourea
CID 115587724
1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8619912
1-(2-hydroxyethyl)-1,3-diphenylthiourea
CID 838392
N-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]-N-methylbenzamide
CID 134471124

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea?
The IUPAC name of 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea (CID 134471141) is 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea.
What is the SMILES notation for 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea?
The canonical SMILES for 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea is CN(CCCP1N(c2ccccc2)CCN1c1ccccc1)C(=S)Nc1ccccc1.
What is the InChIKey of 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea?
The InChIKey is JYVCPRHWTAWAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N4PS/c1-27(25(31)26-22-12-5-2-6-13-22)18-11-21-30-28(23-14-7-3-8-15-23)19-20-29(30)24-16-9-4-10-17-24/h2-10,12-17H,11,18-21H2,1H3,(H,26,31).
What are the key properties of 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea?
1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea has a molecular weight of 448.58 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea is sourced from PubChem (CID 134471141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).