1-(3,5-dichloro-2-hydroxyphenyl)-3-pentyl-1-sulfanylurea

C12H16Cl2N2O2S — CID 87655740

IUPAC1-(3,5-dichloro-2-hydroxyphenyl)-3-pentyl-1-sulfanylurea
SMILESCCCCCNC(=O)N(S)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H16Cl2N2O2S/c1-2-3-4-5-15-12(18)16(19)10-7-8(13)6-9(14)11(10)17/h6-7,17,19H,2-5H2,1H3,(H,15,18)
InChIKeyYVCMJYODCAQZCR-UHFFFAOYSA-N
MW323.25 g/mol
LogP4.25
Rot. Bonds5

About 1-(3,5-dichloro-2-hydroxyphenyl)-3-pentyl-1-sulfanylurea

1-(3,5-dichloro-2-hydroxyphenyl)-3-pentyl-1-sulfanylurea (PubChem CID 87655740) has the molecular formula C12H16Cl2N2O2S and a molecular weight of 323.25 g/mol. Its IUPAC name is 1-(3,5-dichloro-2-hydroxyphenyl)-3-pentyl-1-sulfanylurea.

Molecular Properties

Compound Name1-(3,5-dichloro-2-hydroxyphenyl)-3-pentyl-1-sulfanylurea
PubChem CID87655740
Molecular FormulaC12H16Cl2N2O2S
Molecular Weight323.25 g/mol
Exact Mass322.03
IUPAC Name1-(3,5-dichloro-2-hydroxyphenyl)-3-pentyl-1-sulfanylurea
SMILESCCCCCNC(=O)N(S)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H16Cl2N2O2S/c1-2-3-4-5-15-12(18)16(19)10-7-8(13)6-9(14)11(10)17/h6-7,17,19H,2-5H2,1H3,(H,15,18)
InChIKeyYVCMJYODCAQZCR-UHFFFAOYSA-N
XLogP4.25
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2-hydroxyphenyl)-3-pentyl-1-sulfanylurea?
The IUPAC name of 1-(3,5-dichloro-2-hydroxyphenyl)-3-pentyl-1-sulfanylurea (CID 87655740) is 1-(3,5-dichloro-2-hydroxyphenyl)-3-pentyl-1-sulfanylurea.
What is the SMILES notation for 1-(3,5-dichloro-2-hydroxyphenyl)-3-pentyl-1-sulfanylurea?
The canonical SMILES for 1-(3,5-dichloro-2-hydroxyphenyl)-3-pentyl-1-sulfanylurea is CCCCCNC(=O)N(S)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 1-(3,5-dichloro-2-hydroxyphenyl)-3-pentyl-1-sulfanylurea?
The InChIKey is YVCMJYODCAQZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O2S/c1-2-3-4-5-15-12(18)16(19)10-7-8(13)6-9(14)11(10)17/h6-7,17,19H,2-5H2,1H3,(H,15,18).
What are the key properties of 1-(3,5-dichloro-2-hydroxyphenyl)-3-pentyl-1-sulfanylurea?
1-(3,5-dichloro-2-hydroxyphenyl)-3-pentyl-1-sulfanylurea has a molecular weight of 323.25 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2-hydroxyphenyl)-3-pentyl-1-sulfanylurea is sourced from PubChem (CID 87655740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).