(2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea

C9H10N4S2 — CID 169358383

IUPAC(2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea
SMILESCc1cc2sc(N)nc2cc1NC(N)=S
InChIInChI=1S/C9H10N4S2/c1-4-2-7-6(13-9(11)15-7)3-5(4)12-8(10)14/h2-3H,1H3,(H2,11,13)(H3,10,12,14)
InChIKeyPBOFPESUAFOAHJ-UHFFFAOYSA-N
MW238.34 g/mol
LogP1.84
Rot. Bonds1

About (2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea

(2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea (PubChem CID 169358383) has the molecular formula C9H10N4S2 and a molecular weight of 238.34 g/mol. Its IUPAC name is (2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea.

Molecular Properties

Compound Name(2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea
PubChem CID169358383
Molecular FormulaC9H10N4S2
Molecular Weight238.34 g/mol
Exact Mass238.03
IUPAC Name(2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea
SMILESCc1cc2sc(N)nc2cc1NC(N)=S
InChIInChI=1S/C9H10N4S2/c1-4-2-7-6(13-9(11)15-7)3-5(4)12-8(10)14/h2-3H,1H3,(H2,11,13)(H3,10,12,14)
InChIKeyPBOFPESUAFOAHJ-UHFFFAOYSA-N
XLogP1.84
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1,3-benzothiazole-5,6-diol
CID 13158929
(4-methylthiophen-3-yl)thiourea
CID 130773944
methyl 2,6-diamino-1,3-benzothiazole-5-carboxylate
CID 84725218
(2,4-dimethyl-5-methylsulfonylphenyl)thiourea
CID 169356929
5,6-dimethyl-[1,3]thiazolo[4,5-b]pyridin-2-amine
CID 83667987
2-amino-N-(3,4-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 60636051
2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid
CID 169359535
(2,4,6-trimethylphenyl)thiourea
CID 2731118
2,6-dimethyl-1,3-benzothiazol-5-amine
CID 46912036
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663
N-(2-amino-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 19894896
CID 158604119
CID 158604119

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea?
The IUPAC name of (2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea (CID 169358383) is (2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea.
What is the SMILES notation for (2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea?
The canonical SMILES for (2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea is Cc1cc2sc(N)nc2cc1NC(N)=S.
What is the InChIKey of (2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea?
The InChIKey is PBOFPESUAFOAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S2/c1-4-2-7-6(13-9(11)15-7)3-5(4)12-8(10)14/h2-3H,1H3,(H2,11,13)(H3,10,12,14).
What are the key properties of (2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea?
(2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea has a molecular weight of 238.34 g/mol, XLogP of 1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea is sourced from PubChem (CID 169358383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).