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

C13H20N2OS — CID 142150395

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS
InChIInChI=1S/C13H20N2OS/c1-8(2)10-6-5-7-11(9(3)4)12(10)14-13(16)15-17/h5-9,17H,1-4H3,(H2,14,15,16)
InChIKeyUVAVXPLVXMVJHZ-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.90
Rot. Bonds3

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

1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea (PubChem CID 142150395) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea
PubChem CID142150395
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS
InChIInChI=1S/C13H20N2OS/c1-8(2)10-6-5-7-11(9(3)4)12(10)14-13(16)15-17/h5-9,17H,1-4H3,(H2,14,15,16)
InChIKeyUVAVXPLVXMVJHZ-UHFFFAOYSA-N
XLogP3.90
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylpropyl)urea
CID 3588413
1-[2,6-di(propan-2-yl)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 21348423
1-(4-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 4195925
methyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]acetate
CID 162651561
1-(dimethylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10711308
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320
2-chloro-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 2363774
1-[2,6-di(propan-2-yl)phenyl]-3-(1-hydroxybutan-2-yl)urea
CID 110890372
1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea
CID 3677795
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
N-[2,6-di(propan-2-yl)phenyl]benzamide;hydroiodide
CID 175991462

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea (CID 142150395) is 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea is CC(C)c1cccc(C(C)C)c1NC(=O)NS.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea?
The InChIKey is UVAVXPLVXMVJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-8(2)10-6-5-7-11(9(3)4)12(10)14-13(16)15-17/h5-9,17H,1-4H3,(H2,14,15,16).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea?
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea has a molecular weight of 252.38 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea is sourced from PubChem (CID 142150395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).