1-(3-methoxyphenyl)-3-(3-methyl-1,3-thiazol-2-ylidene)thiourea

C12H13N3OS2 — CID 99807004

IUPAC1-(3-methoxyphenyl)-3-(3-methyl-1,3-thiazol-2-ylidene)thiourea
SMILESCOc1cccc(NC(=S)N=c2sccn2C)c1
InChIInChI=1S/C12H13N3OS2/c1-15-6-7-18-12(15)14-11(17)13-9-4-3-5-10(8-9)16-2/h3-8H,1-2H3,(H,13,17)
InChIKeyILCPQFUIOPUSKQ-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.39
Rot. Bonds2

About 1-(3-methoxyphenyl)-3-(3-methyl-1,3-thiazol-2-ylidene)thiourea

1-(3-methoxyphenyl)-3-(3-methyl-1,3-thiazol-2-ylidene)thiourea (PubChem CID 99807004) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(3-methyl-1,3-thiazol-2-ylidene)thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(3-methyl-1,3-thiazol-2-ylidene)thiourea
PubChem CID99807004
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name1-(3-methoxyphenyl)-3-(3-methyl-1,3-thiazol-2-ylidene)thiourea
SMILESCOc1cccc(NC(=S)N=c2sccn2C)c1
InChIInChI=1S/C12H13N3OS2/c1-15-6-7-18-12(15)14-11(17)13-9-4-3-5-10(8-9)16-2/h3-8H,1-2H3,(H,13,17)
InChIKeyILCPQFUIOPUSKQ-UHFFFAOYSA-N
XLogP2.39
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
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methane;N-(3-methoxyphenyl)acetamide
CID 161026095
1-(3-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
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2-(4-methoxyphenoxy)-N-(3-methyl-1,3-thiazol-2-ylidene)propanamide
CID 46539890
4-amino-N-(3-methoxyphenyl)-4-sulfanylidenebutanamide
CID 94264248
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2-amino-2-ethyl-N-(3-methoxyphenyl)butanamide
CID 79809500

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-(3-methyl-1,3-thiazol-2-ylidene)thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-(3-methyl-1,3-thiazol-2-ylidene)thiourea (CID 99807004) is 1-(3-methoxyphenyl)-3-(3-methyl-1,3-thiazol-2-ylidene)thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(3-methyl-1,3-thiazol-2-ylidene)thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(3-methyl-1,3-thiazol-2-ylidene)thiourea is COc1cccc(NC(=S)N=c2sccn2C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(3-methyl-1,3-thiazol-2-ylidene)thiourea?
The InChIKey is ILCPQFUIOPUSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-15-6-7-18-12(15)14-11(17)13-9-4-3-5-10(8-9)16-2/h3-8H,1-2H3,(H,13,17).
What are the key properties of 1-(3-methoxyphenyl)-3-(3-methyl-1,3-thiazol-2-ylidene)thiourea?
1-(3-methoxyphenyl)-3-(3-methyl-1,3-thiazol-2-ylidene)thiourea has a molecular weight of 279.39 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(3-methyl-1,3-thiazol-2-ylidene)thiourea is sourced from PubChem (CID 99807004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).