1-(3-chloro-4-methylphenyl)-3-ethylthiourea

C10H13ClN2S — CID 899452

IUPAC1-(3-chloro-4-methylphenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C10H13ClN2S/c1-3-12-10(14)13-8-5-4-7(2)9(11)6-8/h4-6H,3H2,1-2H3,(H2,12,13,14)
InChIKeyKUKNMQKLVUYWTG-UHFFFAOYSA-N
MW228.75 g/mol
LogP2.95
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-ethylthiourea

1-(3-chloro-4-methylphenyl)-3-ethylthiourea (PubChem CID 899452) has the molecular formula C10H13ClN2S and a molecular weight of 228.75 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-ethylthiourea
PubChem CID899452
Molecular FormulaC10H13ClN2S
Molecular Weight228.75 g/mol
Exact Mass228.05
IUPAC Name1-(3-chloro-4-methylphenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C10H13ClN2S/c1-3-12-10(14)13-8-5-4-7(2)9(11)6-8/h4-6H,3H2,1-2H3,(H2,12,13,14)
InChIKeyKUKNMQKLVUYWTG-UHFFFAOYSA-N
XLogP2.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.75
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1-(3-chloro-4-methylphenyl)-3-ethylthiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-ethylthiourea (CID 899452) is 1-(3-chloro-4-methylphenyl)-3-ethylthiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-ethylthiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-ethylthiourea is CCNC(=S)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-ethylthiourea?
The InChIKey is KUKNMQKLVUYWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2S/c1-3-12-10(14)13-8-5-4-7(2)9(11)6-8/h4-6H,3H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-ethylthiourea?
1-(3-chloro-4-methylphenyl)-3-ethylthiourea has a molecular weight of 228.75 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-ethylthiourea is sourced from PubChem (CID 899452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).