(4-chloro-3-methoxyphenyl)thiourea

C8H9ClN2OS — CID 86056613

IUPAC(4-chloro-3-methoxyphenyl)thiourea
SMILESCOc1cc(NC(N)=S)ccc1Cl
InChIInChI=1S/C8H9ClN2OS/c1-12-7-4-5(11-8(10)13)2-3-6(7)9/h2-4H,1H3,(H3,10,11,13)
InChIKeyIWYLHPIFBFTEJN-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.00
Rot. Bonds2

About (4-chloro-3-methoxyphenyl)thiourea

(4-chloro-3-methoxyphenyl)thiourea (PubChem CID 86056613) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is (4-chloro-3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name(4-chloro-3-methoxyphenyl)thiourea
PubChem CID86056613
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC Name(4-chloro-3-methoxyphenyl)thiourea
SMILESCOc1cc(NC(N)=S)ccc1Cl
InChIInChI=1S/C8H9ClN2OS/c1-12-7-4-5(11-8(10)13)2-3-6(7)9/h2-4H,1H3,(H3,10,11,13)
InChIKeyIWYLHPIFBFTEJN-UHFFFAOYSA-N
XLogP2.00
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methoxyphenyl)thiourea?
The IUPAC name of (4-chloro-3-methoxyphenyl)thiourea (CID 86056613) is (4-chloro-3-methoxyphenyl)thiourea.
What is the SMILES notation for (4-chloro-3-methoxyphenyl)thiourea?
The canonical SMILES for (4-chloro-3-methoxyphenyl)thiourea is COc1cc(NC(N)=S)ccc1Cl.
What is the InChIKey of (4-chloro-3-methoxyphenyl)thiourea?
The InChIKey is IWYLHPIFBFTEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c1-12-7-4-5(11-8(10)13)2-3-6(7)9/h2-4H,1H3,(H3,10,11,13).
What are the key properties of (4-chloro-3-methoxyphenyl)thiourea?
(4-chloro-3-methoxyphenyl)thiourea has a molecular weight of 216.69 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methoxyphenyl)thiourea is sourced from PubChem (CID 86056613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).