(1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea

C13H15N3S2 — CID 6339644

IUPAC(1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea
SMILESCCn1c(C)cs/c1=N\C(=S)Nc1ccccc1
InChIInChI=1S/C13H15N3S2/c1-3-16-10(2)9-18-13(16)15-12(17)14-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,14,17)/b15-13-
InChIKeyZLSGAKOVFAHMIB-SQFISAMPSA-N
MW277.42 g/mol
LogP3.18
Rot. Bonds2

About (1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea

(1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea (PubChem CID 6339644) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is (1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea.

Molecular Properties

Compound Name(1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea
PubChem CID6339644
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name(1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea
SMILESCCn1c(C)cs/c1=N\C(=S)Nc1ccccc1
InChIInChI=1S/C13H15N3S2/c1-3-16-10(2)9-18-13(16)15-12(17)14-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,14,17)/b15-13-
InChIKeyZLSGAKOVFAHMIB-SQFISAMPSA-N
XLogP3.18
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 53.18
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 (1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea?
The IUPAC name of (1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea (CID 6339644) is (1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea.
What is the SMILES notation for (1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea?
The canonical SMILES for (1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea is CCn1c(C)cs/c1=N\C(=S)Nc1ccccc1.
What is the InChIKey of (1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea?
The InChIKey is ZLSGAKOVFAHMIB-SQFISAMPSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-3-16-10(2)9-18-13(16)15-12(17)14-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,14,17)/b15-13-.
What are the key properties of (1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea?
(1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea has a molecular weight of 277.42 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-phenylthiourea is sourced from PubChem (CID 6339644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).