1-(2-chloroanilino)-3-prop-2-enylthiourea

C10H12ClN3S — CID 2404049

IUPAC1-(2-chloroanilino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1ccccc1Cl
InChIInChI=1S/C10H12ClN3S/c1-2-7-12-10(15)14-13-9-6-4-3-5-8(9)11/h2-6,13H,1,7H2,(H2,12,14,15)
InChIKeyKMNSCCJDSNOQHZ-UHFFFAOYSA-N
MW241.75 g/mol
LogP2.32
Rot. Bonds4

About 1-(2-chloroanilino)-3-prop-2-enylthiourea

1-(2-chloroanilino)-3-prop-2-enylthiourea (PubChem CID 2404049) has the molecular formula C10H12ClN3S and a molecular weight of 241.75 g/mol. Its IUPAC name is 1-(2-chloroanilino)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(2-chloroanilino)-3-prop-2-enylthiourea
PubChem CID2404049
Molecular FormulaC10H12ClN3S
Molecular Weight241.75 g/mol
Exact Mass241.04
IUPAC Name1-(2-chloroanilino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1ccccc1Cl
InChIInChI=1S/C10H12ClN3S/c1-2-7-12-10(15)14-13-9-6-4-3-5-8(9)11/h2-6,13H,1,7H2,(H2,12,14,15)
InChIKeyKMNSCCJDSNOQHZ-UHFFFAOYSA-N
XLogP2.32
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.75
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroanilino)-3-prop-2-enylthiourea?
The IUPAC name of 1-(2-chloroanilino)-3-prop-2-enylthiourea (CID 2404049) is 1-(2-chloroanilino)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(2-chloroanilino)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(2-chloroanilino)-3-prop-2-enylthiourea is C=CCNC(=S)NNc1ccccc1Cl.
What is the InChIKey of 1-(2-chloroanilino)-3-prop-2-enylthiourea?
The InChIKey is KMNSCCJDSNOQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3S/c1-2-7-12-10(15)14-13-9-6-4-3-5-8(9)11/h2-6,13H,1,7H2,(H2,12,14,15).
What are the key properties of 1-(2-chloroanilino)-3-prop-2-enylthiourea?
1-(2-chloroanilino)-3-prop-2-enylthiourea has a molecular weight of 241.75 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroanilino)-3-prop-2-enylthiourea is sourced from PubChem (CID 2404049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).