[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea

C15H13N3S2 — CID 82030663

IUPAC[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
SMILESCc1ccc2nc(-c3ccc(NC(N)=S)cc3)sc2c1
InChIInChI=1S/C15H13N3S2/c1-9-2-7-12-13(8-9)20-14(18-12)10-3-5-11(6-4-10)17-15(16)19/h2-8H,1H3,(H3,16,17,19)
InChIKeyFDAADLDHHVKDCY-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.93
Rot. Bonds2

About [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea

[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea (PubChem CID 82030663) has the molecular formula C15H13N3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea.

Molecular Properties

Compound Name[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
PubChem CID82030663
Molecular FormulaC15H13N3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
SMILESCc1ccc2nc(-c3ccc(NC(N)=S)cc3)sc2c1
InChIInChI=1S/C15H13N3S2/c1-9-2-7-12-13(8-9)20-14(18-12)10-3-5-11(6-4-10)17-15(16)19/h2-8H,1H3,(H3,16,17,19)
InChIKeyFDAADLDHHVKDCY-UHFFFAOYSA-N
XLogP3.93
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylpropyl)thiourea
CID 19687140
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea
CID 19687094
1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 19687145
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4206170
ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3514074
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108893640
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634342

Frequently Asked Questions

What is the IUPAC name of [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea?
The IUPAC name of [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea (CID 82030663) is [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea.
What is the SMILES notation for [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea?
The canonical SMILES for [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea is Cc1ccc2nc(-c3ccc(NC(N)=S)cc3)sc2c1.
What is the InChIKey of [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea?
The InChIKey is FDAADLDHHVKDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S2/c1-9-2-7-12-13(8-9)20-14(18-12)10-3-5-11(6-4-10)17-15(16)19/h2-8H,1H3,(H3,16,17,19).
What are the key properties of [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea?
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea has a molecular weight of 299.42 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea is sourced from PubChem (CID 82030663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).