1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea

C9H10ClN3S — CID 6898713

IUPAC1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1ccccc1Cl
InChIInChI=1S/C9H10ClN3S/c1-11-9(14)13-12-6-7-4-2-3-5-8(7)10/h2-6H,1H3,(H2,11,13,14)/b12-6+
InChIKeyKZYUNQIRGKDGDH-WUXMJOGZSA-N
MW227.72 g/mol
LogP1.77
Rot. Bonds2

About 1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea

1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea (PubChem CID 6898713) has the molecular formula C9H10ClN3S and a molecular weight of 227.72 g/mol. Its IUPAC name is 1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea
PubChem CID6898713
Molecular FormulaC9H10ClN3S
Molecular Weight227.72 g/mol
Exact Mass227.03
IUPAC Name1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1ccccc1Cl
InChIInChI=1S/C9H10ClN3S/c1-11-9(14)13-12-6-7-4-2-3-5-8(7)10/h2-6H,1H3,(H2,11,13,14)/b12-6+
InChIKeyKZYUNQIRGKDGDH-WUXMJOGZSA-N
XLogP1.77
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea (CID 6898713) is 1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1ccccc1Cl.
What is the InChIKey of 1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea?
The InChIKey is KZYUNQIRGKDGDH-WUXMJOGZSA-N. The full InChI is InChI=1S/C9H10ClN3S/c1-11-9(14)13-12-6-7-4-2-3-5-8(7)10/h2-6H,1H3,(H2,11,13,14)/b12-6+.
What are the key properties of 1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea?
1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea has a molecular weight of 227.72 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-chlorophenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 6898713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).