1,1-dihexyl-3,3-diphenylthiourea

C25H36N2S — CID 20549673

IUPAC1,1-dihexyl-3,3-diphenylthiourea
SMILESCCCCCCN(CCCCCC)C(=S)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H36N2S/c1-3-5-7-15-21-26(22-16-8-6-4-2)25(28)27(23-17-11-9-12-18-23)24-19-13-10-14-20-24/h9-14,17-20H,3-8,15-16,21-22H2,1-2H3
InChIKeyNHLXBNVKDHQZCB-UHFFFAOYSA-N
MW396.64 g/mol
LogP7.57
Rot. Bonds12

About 1,1-dihexyl-3,3-diphenylthiourea

1,1-dihexyl-3,3-diphenylthiourea (PubChem CID 20549673) has the molecular formula C25H36N2S and a molecular weight of 396.64 g/mol. Its IUPAC name is 1,1-dihexyl-3,3-diphenylthiourea.

Molecular Properties

Compound Name1,1-dihexyl-3,3-diphenylthiourea
PubChem CID20549673
Molecular FormulaC25H36N2S
Molecular Weight396.64 g/mol
Exact Mass396.26
IUPAC Name1,1-dihexyl-3,3-diphenylthiourea
SMILESCCCCCCN(CCCCCC)C(=S)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H36N2S/c1-3-5-7-15-21-26(22-16-8-6-4-2)25(28)27(23-17-11-9-12-18-23)24-19-13-10-14-20-24/h9-14,17-20H,3-8,15-16,21-22H2,1-2H3
InChIKeyNHLXBNVKDHQZCB-UHFFFAOYSA-N
XLogP7.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,1-dihexyl-3,3-diphenylthiourea?
The IUPAC name of 1,1-dihexyl-3,3-diphenylthiourea (CID 20549673) is 1,1-dihexyl-3,3-diphenylthiourea.
What is the SMILES notation for 1,1-dihexyl-3,3-diphenylthiourea?
The canonical SMILES for 1,1-dihexyl-3,3-diphenylthiourea is CCCCCCN(CCCCCC)C(=S)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-dihexyl-3,3-diphenylthiourea?
The InChIKey is NHLXBNVKDHQZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2S/c1-3-5-7-15-21-26(22-16-8-6-4-2)25(28)27(23-17-11-9-12-18-23)24-19-13-10-14-20-24/h9-14,17-20H,3-8,15-16,21-22H2,1-2H3.
What are the key properties of 1,1-dihexyl-3,3-diphenylthiourea?
1,1-dihexyl-3,3-diphenylthiourea has a molecular weight of 396.64 g/mol, XLogP of 7.57, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihexyl-3,3-diphenylthiourea is sourced from PubChem (CID 20549673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).