1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea

C15H17N3OS2 — CID 19676436

IUPAC1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
SMILESCOc1cccc(NC(=S)Nc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C15H17N3OS2/c1-19-11-6-4-5-10(9-11)16-14(20)18-15-17-12-7-2-3-8-13(12)21-15/h4-6,9H,2-3,7-8H2,1H3,(H2,16,17,18,20)
InChIKeyJIIYIVHJGZHVAB-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.84
Rot. Bonds3

About 1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea

1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea (PubChem CID 19676436) has the molecular formula C15H17N3OS2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
PubChem CID19676436
Molecular FormulaC15H17N3OS2
Molecular Weight319.45 g/mol
Exact Mass319.08
IUPAC Name1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
SMILESCOc1cccc(NC(=S)Nc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C15H17N3OS2/c1-19-11-6-4-5-10(9-11)16-14(20)18-15-17-12-7-2-3-8-13(12)21-15/h4-6,9H,2-3,7-8H2,1H3,(H2,16,17,18,20)
InChIKeyJIIYIVHJGZHVAB-UHFFFAOYSA-N
XLogP3.84
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
CID 84559858
2-(3-acetamidophenoxy)-N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 30377211
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
CID 19676441
N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 677721
2-hydroxy-5-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 60709611
1-(3-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111098971
2-bromo-5-methoxy-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 25466331
(E)-3-(2,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7909327
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5107128
1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea
CID 90532581

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea (CID 19676436) is 1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea is COc1cccc(NC(=S)Nc2nc3c(s2)CCCC3)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is JIIYIVHJGZHVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS2/c1-19-11-6-4-5-10(9-11)16-14(20)18-15-17-12-7-2-3-8-13(12)21-15/h4-6,9H,2-3,7-8H2,1H3,(H2,16,17,18,20).
What are the key properties of 1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 319.45 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 19676436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).