1-cyclohexyl-3-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]urea

C16H17Cl2N3O2S — CID 1028395

IUPAC1-cyclohexyl-3-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]urea
SMILESO=C(NNC(=O)c1sc2cccc(Cl)c2c1Cl)NC1CCCCC1
InChIInChI=1S/C16H17Cl2N3O2S/c17-10-7-4-8-11-12(10)13(18)14(24-11)15(22)20-21-16(23)19-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,20,22)(H2,19,21,23)
InChIKeyRYZMHQYIYYOZJV-UHFFFAOYSA-N
MW386.30 g/mol
LogP4.48
Rot. Bonds2

About 1-cyclohexyl-3-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]urea

1-cyclohexyl-3-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]urea (PubChem CID 1028395) has the molecular formula C16H17Cl2N3O2S and a molecular weight of 386.30 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]urea
PubChem CID1028395
Molecular FormulaC16H17Cl2N3O2S
Molecular Weight386.30 g/mol
Exact Mass385.04
IUPAC Name1-cyclohexyl-3-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]urea
SMILESO=C(NNC(=O)c1sc2cccc(Cl)c2c1Cl)NC1CCCCC1
InChIInChI=1S/C16H17Cl2N3O2S/c17-10-7-4-8-11-12(10)13(18)14(24-11)15(22)20-21-16(23)19-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,20,22)(H2,19,21,23)
InChIKeyRYZMHQYIYYOZJV-UHFFFAOYSA-N
XLogP4.48
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]urea?
The IUPAC name of 1-cyclohexyl-3-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]urea (CID 1028395) is 1-cyclohexyl-3-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]urea?
The canonical SMILES for 1-cyclohexyl-3-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]urea is O=C(NNC(=O)c1sc2cccc(Cl)c2c1Cl)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]urea?
The InChIKey is RYZMHQYIYYOZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O2S/c17-10-7-4-8-11-12(10)13(18)14(24-11)15(22)20-21-16(23)19-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,20,22)(H2,19,21,23).
What are the key properties of 1-cyclohexyl-3-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]urea?
1-cyclohexyl-3-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]urea has a molecular weight of 386.30 g/mol, XLogP of 4.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]urea is sourced from PubChem (CID 1028395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).