1-methoxy-4-methylbenzene;[4-(sulfinylmethyl)-1,3-thiazol-2-yl]urea

C13H15N3O3S2 — CID 87536416

IUPAC1-methoxy-4-methylbenzene;[4-(sulfinylmethyl)-1,3-thiazol-2-yl]urea
SMILESCOc1ccc(C)cc1.NC(=O)Nc1nc(C=S=O)cs1
InChIInChI=1S/C8H10O.C5H5N3O2S2/c1-7-3-5-8(9-2)6-4-7;6-4(9)8-5-7-3(1-11-5)2-12-10/h3-6H,1-2H3;1-2H,(H3,6,7,8,9)
InChIKeyZPSCJICTMSELDV-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.00
Rot. Bonds3

About 1-methoxy-4-methylbenzene;[4-(sulfinylmethyl)-1,3-thiazol-2-yl]urea

1-methoxy-4-methylbenzene;[4-(sulfinylmethyl)-1,3-thiazol-2-yl]urea (PubChem CID 87536416) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-methoxy-4-methylbenzene;[4-(sulfinylmethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-methoxy-4-methylbenzene;[4-(sulfinylmethyl)-1,3-thiazol-2-yl]urea
PubChem CID87536416
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name1-methoxy-4-methylbenzene;[4-(sulfinylmethyl)-1,3-thiazol-2-yl]urea
SMILESCOc1ccc(C)cc1.NC(=O)Nc1nc(C=S=O)cs1
InChIInChI=1S/C8H10O.C5H5N3O2S2/c1-7-3-5-8(9-2)6-4-7;6-4(9)8-5-7-3(1-11-5)2-12-10/h3-6H,1-2H3;1-2H,(H3,6,7,8,9)
InChIKeyZPSCJICTMSELDV-UHFFFAOYSA-N
XLogP2.00
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-2-[(4-methylphenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948355
[4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 171407757
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(4-methylanilino)-1,3-thiazole-4-carboxylate
CID 3554238
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166
methyl (E)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 17429631
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 16547912
2,5-dimethoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 16848687
1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]urea
CID 4519858
2-(4-methoxyphenyl)-N-[4-[5-(4-methylphenyl)thiophen-2-yl]-1,3-thiazol-2-yl]acetamide
CID 35271838
2-[(4-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 84555698
N-(4-methoxyphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899465
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 21167941

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methylbenzene;[4-(sulfinylmethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-methoxy-4-methylbenzene;[4-(sulfinylmethyl)-1,3-thiazol-2-yl]urea (CID 87536416) is 1-methoxy-4-methylbenzene;[4-(sulfinylmethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-methoxy-4-methylbenzene;[4-(sulfinylmethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-methoxy-4-methylbenzene;[4-(sulfinylmethyl)-1,3-thiazol-2-yl]urea is COc1ccc(C)cc1.NC(=O)Nc1nc(C=S=O)cs1.
What is the InChIKey of 1-methoxy-4-methylbenzene;[4-(sulfinylmethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is ZPSCJICTMSELDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C5H5N3O2S2/c1-7-3-5-8(9-2)6-4-7;6-4(9)8-5-7-3(1-11-5)2-12-10/h3-6H,1-2H3;1-2H,(H3,6,7,8,9).
What are the key properties of 1-methoxy-4-methylbenzene;[4-(sulfinylmethyl)-1,3-thiazol-2-yl]urea?
1-methoxy-4-methylbenzene;[4-(sulfinylmethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 325.42 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methylbenzene;[4-(sulfinylmethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87536416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).