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

C19H21N3OS2 — CID 19687145

IUPAC1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
SMILESCOCCCNC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C19H21N3OS2/c1-13-4-9-16-17(12-13)25-18(22-16)14-5-7-15(8-6-14)21-19(24)20-10-3-11-23-2/h4-9,12H,3,10-11H2,1-2H3,(H2,20,21,24)
InChIKeyWQUSGXYVQHKRSW-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.59
Rot. Bonds6

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

1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea (PubChem CID 19687145) has the molecular formula C19H21N3OS2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
PubChem CID19687145
Molecular FormulaC19H21N3OS2
Molecular Weight371.53 g/mol
Exact Mass371.11
IUPAC Name1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
SMILESCOCCCNC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C19H21N3OS2/c1-13-4-9-16-17(12-13)25-18(22-16)14-5-7-15(8-6-14)21-19(24)20-10-3-11-23-2/h4-9,12H,3,10-11H2,1-2H3,(H2,20,21,24)
InChIKeyWQUSGXYVQHKRSW-UHFFFAOYSA-N
XLogP4.59
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881442
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylpropyl)thiourea
CID 19687140
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663
1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108893640
2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid
CID 66491308
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
2-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]acetamide
CID 5169288
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634342
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pentanamide
CID 54784043
N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108525845
5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4315124
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea (CID 19687145) is 1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea is COCCCNC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea?
The InChIKey is WQUSGXYVQHKRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS2/c1-13-4-9-16-17(12-13)25-18(22-16)14-5-7-15(8-6-14)21-19(24)20-10-3-11-23-2/h4-9,12H,3,10-11H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea?
1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea has a molecular weight of 371.53 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea is sourced from PubChem (CID 19687145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).