cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea

C23H32N4O2S — CID 142490268

About cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea

cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea (PubChem CID 142490268) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea.

Molecular Properties

• Compound Name: cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea
• PubChem CID: 142490268
• Molecular Formula: C23H32N4O2S
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.22
• IUPAC Name: cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)NSc1cccc(C(C)(C)O)c1.N#CN
• InChI: InChI=1S/C22H30N2O2S.CH2N2/c1-14(2)18-11-8-12-19(15(3)4)20(18)23-21(25)24-27-17-10-7-9-16(13-17)22(5,6)26;2-1-3/h7-15,26H,1-6H3,(H2,23,24,25);2H2
• InChIKey: XIMWDEGBJMKUNQ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 111.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea?

The IUPAC name of cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea (CID 142490268) is cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea.

What is the SMILES notation for cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea?

The canonical SMILES for cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea is CC(C)c1cccc(C(C)C)c1NC(=O)NSc1cccc(C(C)(C)O)c1.N#CN.

What is the InChIKey of cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea?

The InChIKey is XIMWDEGBJMKUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S.CH2N2/c1-14(2)18-11-8-12-19(15(3)4)20(18)23-21(25)24-27-17-10-7-9-16(13-17)22(5,6)26;2-1-3/h7-15,26H,1-6H3,(H2,23,24,25);2H2.

What are the key properties of cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea?

cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea has a molecular weight of 428.60 g/mol, XLogP of 5.42, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea is sourced from PubChem (CID 142490268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).