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

C23H32N4O2S — CID 142490268

IUPACcyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NSc1cccc(C(C)(C)O)c1.N#CN
InChIInChI=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
InChIKeyXIMWDEGBJMKUNQ-UHFFFAOYSA-N
MW428.60 g/mol
LogP5.42
Rot. Bonds6

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 Namecyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea
PubChem CID142490268
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Namecyanamide;1-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NSc1cccc(C(C)(C)O)c1.N#CN
InChIInChI=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
InChIKeyXIMWDEGBJMKUNQ-UHFFFAOYSA-N
XLogP5.42
TPSA111.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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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).