[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea

C15H13N3S2 — CID 28692773

IUPAC[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea
SMILESCc1c(NC(N)=S)cccc1-c1nc2ccccc2s1
InChIInChI=1S/C15H13N3S2/c1-9-10(5-4-7-11(9)18-15(16)19)14-17-12-6-2-3-8-13(12)20-14/h2-8H,1H3,(H3,16,18,19)
InChIKeyKJANITMOXOYHKG-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.93
Rot. Bonds2

About [3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea

[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea (PubChem CID 28692773) has the molecular formula C15H13N3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea
PubChem CID28692773
Molecular FormulaC15H13N3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea
SMILESCc1c(NC(N)=S)cccc1-c1nc2ccccc2s1
InChIInChI=1S/C15H13N3S2/c1-9-10(5-4-7-11(9)18-15(16)19)14-17-12-6-2-3-8-13(12)20-14/h2-8H,1H3,(H3,16,18,19)
InChIKeyKJANITMOXOYHKG-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

N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide
CID 1345272
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide
CID 739215
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(2-methylphenoxy)acetamide
CID 1396043
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 953197
(E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2217476
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide
CID 23613647
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2235183
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide
CID 2298598
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25125097
[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]thiourea
CID 169360129
4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 123563775
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2214190

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea (CID 28692773) is [3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea is Cc1c(NC(N)=S)cccc1-c1nc2ccccc2s1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea?
The InChIKey is KJANITMOXOYHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S2/c1-9-10(5-4-7-11(9)18-15(16)19)14-17-12-6-2-3-8-13(12)20-14/h2-8H,1H3,(H3,16,18,19).
What are the key properties of [3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea?
[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]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 [3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea is sourced from PubChem (CID 28692773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).