1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea

C11H13ClN2OS2 — CID 134102170

IUPAC1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea
SMILESCS(=O)(=NC(=S)NC1CC1)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN2OS2/c1-17(15,10-6-2-8(12)3-7-10)14-11(16)13-9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,13,16)
InChIKeyYUBLJQKIVHXGQP-UHFFFAOYSA-N
MW288.83 g/mol
LogP2.83
Rot. Bonds2

About 1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea

1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea (PubChem CID 134102170) has the molecular formula C11H13ClN2OS2 and a molecular weight of 288.83 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea
PubChem CID134102170
Molecular FormulaC11H13ClN2OS2
Molecular Weight288.83 g/mol
Exact Mass288.02
IUPAC Name1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea
SMILESCS(=O)(=NC(=S)NC1CC1)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN2OS2/c1-17(15,10-6-2-8(12)3-7-10)14-11(16)13-9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,13,16)
InChIKeyYUBLJQKIVHXGQP-UHFFFAOYSA-N
XLogP2.83
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.83
LogP ≤ 52.83
H-Bond Donors ≤ 51
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 1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea?
The IUPAC name of 1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea (CID 134102170) is 1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea?
The canonical SMILES for 1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea is CS(=O)(=NC(=S)NC1CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea?
The InChIKey is YUBLJQKIVHXGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS2/c1-17(15,10-6-2-8(12)3-7-10)14-11(16)13-9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,13,16).
What are the key properties of 1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea?
1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea has a molecular weight of 288.83 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea is sourced from PubChem (CID 134102170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).