(1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea

C12H13N3S2 — CID 5400558

IUPAC(1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea
SMILESCc1cs/c(=N/C(=S)Nc2ccccc2)n1C
InChIInChI=1S/C12H13N3S2/c1-9-8-17-12(15(9)2)14-11(16)13-10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)/b14-12+
InChIKeyKOKFXPFIJLSBNY-WYMLVPIESA-N
MW263.39 g/mol
LogP2.69
Rot. Bonds1

About (1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea

(1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea (PubChem CID 5400558) has the molecular formula C12H13N3S2 and a molecular weight of 263.39 g/mol. Its IUPAC name is (1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea.

Molecular Properties

Compound Name(1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea
PubChem CID5400558
Molecular FormulaC12H13N3S2
Molecular Weight263.39 g/mol
Exact Mass263.06
IUPAC Name(1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea
SMILESCc1cs/c(=N/C(=S)Nc2ccccc2)n1C
InChIInChI=1S/C12H13N3S2/c1-9-8-17-12(15(9)2)14-11(16)13-10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)/b14-12+
InChIKeyKOKFXPFIJLSBNY-WYMLVPIESA-N
XLogP2.69
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea?
The IUPAC name of (1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea (CID 5400558) is (1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea.
What is the SMILES notation for (1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea?
The canonical SMILES for (1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea is Cc1cs/c(=N/C(=S)Nc2ccccc2)n1C.
What is the InChIKey of (1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea?
The InChIKey is KOKFXPFIJLSBNY-WYMLVPIESA-N. The full InChI is InChI=1S/C12H13N3S2/c1-9-8-17-12(15(9)2)14-11(16)13-10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)/b14-12+.
What are the key properties of (1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea?
(1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea has a molecular weight of 263.39 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(3,4-dimethyl-1,3-thiazol-2-ylidene)-3-phenylthiourea is sourced from PubChem (CID 5400558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).