1-(2-chloroanilino)-3-(2-methylprop-2-enyl)thiourea

C11H14ClN3S — CID 7942765

IUPAC1-(2-chloroanilino)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NNc1ccccc1Cl
InChIInChI=1S/C11H14ClN3S/c1-8(2)7-13-11(16)15-14-10-6-4-3-5-9(10)12/h3-6,14H,1,7H2,2H3,(H2,13,15,16)
InChIKeyIZSSDPKGPLVTEN-UHFFFAOYSA-N
MW255.77 g/mol
LogP2.71
Rot. Bonds4

About 1-(2-chloroanilino)-3-(2-methylprop-2-enyl)thiourea

1-(2-chloroanilino)-3-(2-methylprop-2-enyl)thiourea (PubChem CID 7942765) has the molecular formula C11H14ClN3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 1-(2-chloroanilino)-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-(2-chloroanilino)-3-(2-methylprop-2-enyl)thiourea
PubChem CID7942765
Molecular FormulaC11H14ClN3S
Molecular Weight255.77 g/mol
Exact Mass255.06
IUPAC Name1-(2-chloroanilino)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NNc1ccccc1Cl
InChIInChI=1S/C11H14ClN3S/c1-8(2)7-13-11(16)15-14-10-6-4-3-5-9(10)12/h3-6,14H,1,7H2,2H3,(H2,13,15,16)
InChIKeyIZSSDPKGPLVTEN-UHFFFAOYSA-N
XLogP2.71
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 52.71
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-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-(2-chloroanilino)-3-(2-methylprop-2-enyl)thiourea (CID 7942765) is 1-(2-chloroanilino)-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-(2-chloroanilino)-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-(2-chloroanilino)-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)NNc1ccccc1Cl.
What is the InChIKey of 1-(2-chloroanilino)-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is IZSSDPKGPLVTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3S/c1-8(2)7-13-11(16)15-14-10-6-4-3-5-9(10)12/h3-6,14H,1,7H2,2H3,(H2,13,15,16).
What are the key properties of 1-(2-chloroanilino)-3-(2-methylprop-2-enyl)thiourea?
1-(2-chloroanilino)-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 255.77 g/mol, XLogP of 2.71, 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-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 7942765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).