1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea

C14H19N3OS2 — CID 133203198

IUPAC1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea
SMILESCCc1nc2ccc(NC(=S)NC(C)COC)cc2s1
InChIInChI=1S/C14H19N3OS2/c1-4-13-17-11-6-5-10(7-12(11)20-13)16-14(19)15-9(2)8-18-3/h5-7,9H,4,8H2,1-3H3,(H2,15,16,19)
InChIKeyXYWDNMAAIMKBGV-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.18
Rot. Bonds5

About 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea

1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea (PubChem CID 133203198) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea
PubChem CID133203198
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC Name1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea
SMILESCCc1nc2ccc(NC(=S)NC(C)COC)cc2s1
InChIInChI=1S/C14H19N3OS2/c1-4-13-17-11-6-5-10(7-12(11)20-13)16-14(19)15-9(2)8-18-3/h5-7,9H,4,8H2,1-3H3,(H2,15,16,19)
InChIKeyXYWDNMAAIMKBGV-UHFFFAOYSA-N
XLogP3.18
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.18
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

1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100566959
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea
CID 100566727
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
CID 100567041
1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
CID 100566690
(3S)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid
CID 100572027
(3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid
CID 100572032
1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 8900458
1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea
CID 115576135
1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol
CID 168638641
1-(3,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115570487
2-(3,4-dimethoxyphenyl)-N-(2-ethyl-1,3-benzothiazol-6-yl)acetamide
CID 30152451
1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 115570489

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea?
The IUPAC name of 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea (CID 133203198) is 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea?
The canonical SMILES for 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea is CCc1nc2ccc(NC(=S)NC(C)COC)cc2s1.
What is the InChIKey of 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea?
The InChIKey is XYWDNMAAIMKBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS2/c1-4-13-17-11-6-5-10(7-12(11)20-13)16-14(19)15-9(2)8-18-3/h5-7,9H,4,8H2,1-3H3,(H2,15,16,19).
What are the key properties of 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea?
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea has a molecular weight of 309.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea is sourced from PubChem (CID 133203198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).