1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea

C25H36N2O2S — CID 11350862

IUPAC1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea
SMILESCC(CO)(CCCNC(=S)NCCCC(C)(CO)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H36N2O2S/c1-24(19-28,21-11-5-3-6-12-21)15-9-17-26-23(30)27-18-10-16-25(2,20-29)22-13-7-4-8-14-22/h3-8,11-14,28-29H,9-10,15-20H2,1-2H3,(H2,26,27,30)
InChIKeyGHILPKWAIOCXHV-UHFFFAOYSA-N
MW428.64 g/mol
LogP3.91
Rot. Bonds12

About 1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea

1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea (PubChem CID 11350862) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol. Its IUPAC name is 1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea.

Molecular Properties

Compound Name1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea
PubChem CID11350862
Molecular FormulaC25H36N2O2S
Molecular Weight428.64 g/mol
Exact Mass428.25
IUPAC Name1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea
SMILESCC(CO)(CCCNC(=S)NCCCC(C)(CO)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H36N2O2S/c1-24(19-28,21-11-5-3-6-12-21)15-9-17-26-23(30)27-18-10-16-25(2,20-29)22-13-7-4-8-14-22/h3-8,11-14,28-29H,9-10,15-20H2,1-2H3,(H2,26,27,30)
InChIKeyGHILPKWAIOCXHV-UHFFFAOYSA-N
XLogP3.91
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea?
The IUPAC name of 1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea (CID 11350862) is 1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea.
What is the SMILES notation for 1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea?
The canonical SMILES for 1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea is CC(CO)(CCCNC(=S)NCCCC(C)(CO)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea?
The InChIKey is GHILPKWAIOCXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-24(19-28,21-11-5-3-6-12-21)15-9-17-26-23(30)27-18-10-16-25(2,20-29)22-13-7-4-8-14-22/h3-8,11-14,28-29H,9-10,15-20H2,1-2H3,(H2,26,27,30).
What are the key properties of 1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea?
1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea has a molecular weight of 428.64 g/mol, XLogP of 3.91, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea is sourced from PubChem (CID 11350862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).