1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea

C25H29N4PS — CID 134471129

IUPAC1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCCP2N(c3ccccc3)CCN2c2ccccc2)cc1
InChIInChI=1S/C25H29N4PS/c1-21-13-15-22(16-14-21)27-25(31)26-17-8-20-30-28(23-9-4-2-5-10-23)18-19-29(30)24-11-6-3-7-12-24/h2-7,9-16H,8,17-20H2,1H3,(H2,26,27,31)
InChIKeyYNNBUSVHAMULKQ-UHFFFAOYSA-N
MW448.58 g/mol
LogP6.01
Rot. Bonds7

About 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea

1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea (PubChem CID 134471129) 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]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea
PubChem CID134471129
Molecular FormulaC25H29N4PS
Molecular Weight448.58 g/mol
Exact Mass448.19
IUPAC Name1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCCP2N(c3ccccc3)CCN2c2ccccc2)cc1
InChIInChI=1S/C25H29N4PS/c1-21-13-15-22(16-14-21)27-25(31)26-17-8-20-30-28(23-9-4-2-5-10-23)18-19-29(30)24-11-6-3-7-12-24/h2-7,9-16H,8,17-20H2,1H3,(H2,26,27,31)
InChIKeyYNNBUSVHAMULKQ-UHFFFAOYSA-N
XLogP6.01
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

1-benzyl-3-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]thiourea;N-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]benzamide;1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea;1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea;1-[3-[1-(4-methoxyphenyl)-3-(4-methylphenyl)-1,3,2-diazaphospholidin-2-yl]propyl]-3-phenylthiourea
CID 158864942
1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-1-methyl-3-phenylthiourea
CID 134471141
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
1-[(2R)-3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)-2-methylpropyl]-3-phenylthiourea
CID 134471130
1-[(2R)-2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)amino]propyl]-3-phenylthiourea
CID 134475085
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 100678157
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8001105
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547
2-chloro-1,3-diphenyl-1,3,2-diazaphospholidine;1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-3-phenylthiourea;1-(2-hydroxyethyl)-3-phenylthiourea
CID 162248290
1-[3-[1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaphospholidin-2-yl]propyl]-3-phenylthiourea;1-[2-[[1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-yl]-methylamino]ethyl]-3-phenylthiourea;N-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)-methylamino]ethyl]-4-methylbenzenesulfonamide;1-[(2R)-3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)-2-methylpropyl]-3-phenylthiourea;7-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)-1-phenylheptane-2-thione
CID 162183726

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea (CID 134471129) is 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NCCCP2N(c3ccccc3)CCN2c2ccccc2)cc1.
What is the InChIKey of 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea?
The InChIKey is YNNBUSVHAMULKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N4PS/c1-21-13-15-22(16-14-21)27-25(31)26-17-8-20-30-28(23-9-4-2-5-10-23)18-19-29(30)24-11-6-3-7-12-24/h2-7,9-16H,8,17-20H2,1H3,(H2,26,27,31).
What are the key properties of 1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea?
1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea has a molecular weight of 448.58 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 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]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 134471129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).