1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea

C18H19N3OS2 — CID 135736724

IUPAC1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea
SMILESCCCCNC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C18H19N3OS2/c1-2-3-10-19-18(23)20-12-8-9-15(22)13(11-12)17-21-14-6-4-5-7-16(14)24-17/h4-9,11,22H,2-3,10H2,1H3,(H2,19,20,23)
InChIKeyAMNQBOLAROHIAB-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.76
Rot. Bonds5

About 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea

1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea (PubChem CID 135736724) has the molecular formula C18H19N3OS2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea
PubChem CID135736724
Molecular FormulaC18H19N3OS2
Molecular Weight357.50 g/mol
Exact Mass357.10
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea
SMILESCCCCNC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C18H19N3OS2/c1-2-3-10-19-18(23)20-12-8-9-15(22)13(11-12)17-21-14-6-4-5-7-16(14)24-17/h4-9,11,22H,2-3,10H2,1H3,(H2,19,20,23)
InChIKeyAMNQBOLAROHIAB-UHFFFAOYSA-N
XLogP4.76
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide
CID 135591872
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 2282153
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1346800
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 135760548
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 137075432
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide
CID 136637994
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 4154481
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1280303
2-(1,3-benzothiazol-2-yl)-N-butylaniline
CID 83380537
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
CID 1103996

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea (CID 135736724) is 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea is CCCCNC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea?
The InChIKey is AMNQBOLAROHIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS2/c1-2-3-10-19-18(23)20-12-8-9-15(22)13(11-12)17-21-14-6-4-5-7-16(14)24-17/h4-9,11,22H,2-3,10H2,1H3,(H2,19,20,23).
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea?
1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea has a molecular weight of 357.50 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea is sourced from PubChem (CID 135736724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).