1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea

C14H19N3S4 — CID 3740552

IUPAC1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea
SMILESCNC(=S)Nc1ccc2nc(SCCSC(C)C)sc2c1
InChIInChI=1S/C14H19N3S4/c1-9(2)19-6-7-20-14-17-11-5-4-10(8-12(11)21-14)16-13(18)15-3/h4-5,8-9H,6-7H2,1-3H3,(H2,15,16,18)
InChIKeyIRVHDVBSTGBCPB-UHFFFAOYSA-N
MW357.60 g/mol
LogP4.45
Rot. Bonds6

About 1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea

1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea (PubChem CID 3740552) has the molecular formula C14H19N3S4 and a molecular weight of 357.60 g/mol. Its IUPAC name is 1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea
PubChem CID3740552
Molecular FormulaC14H19N3S4
Molecular Weight357.60 g/mol
Exact Mass357.05
IUPAC Name1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea
SMILESCNC(=S)Nc1ccc2nc(SCCSC(C)C)sc2c1
InChIInChI=1S/C14H19N3S4/c1-9(2)19-6-7-20-14-17-11-5-4-10(8-12(11)21-14)16-13(18)15-3/h4-5,8-9H,6-7H2,1-3H3,(H2,15,16,18)
InChIKeyIRVHDVBSTGBCPB-UHFFFAOYSA-N
XLogP4.45
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.60
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate
CID 3717991
1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide
CID 3746072
2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 3731022
N-(furan-2-ylmethyl)-N'-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pentanediamide
CID 3316015
1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide
CID 5193439
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2034693
N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide
CID 14348930
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide
CID 3686055
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea
CID 100566727

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea?
The IUPAC name of 1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea (CID 3740552) is 1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea?
The canonical SMILES for 1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea is CNC(=S)Nc1ccc2nc(SCCSC(C)C)sc2c1.
What is the InChIKey of 1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea?
The InChIKey is IRVHDVBSTGBCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S4/c1-9(2)19-6-7-20-14-17-11-5-4-10(8-12(11)21-14)16-13(18)15-3/h4-5,8-9H,6-7H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea?
1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea has a molecular weight of 357.60 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea is sourced from PubChem (CID 3740552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).