(4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea

C12H15N3S2 — CID 43866579

IUPAC(4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea
SMILESCCC(C)c1cccc2sc(NC(N)=S)nc12
InChIInChI=1S/C12H15N3S2/c1-3-7(2)8-5-4-6-9-10(8)14-12(17-9)15-11(13)16/h4-7H,3H2,1-2H3,(H3,13,14,15,16)
InChIKeyUTWNMGRTJDHLQW-UHFFFAOYSA-N
MW265.41 g/mol
LogP3.47
Rot. Bonds3

About (4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea

(4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea (PubChem CID 43866579) has the molecular formula C12H15N3S2 and a molecular weight of 265.41 g/mol. Its IUPAC name is (4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name(4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea
PubChem CID43866579
Molecular FormulaC12H15N3S2
Molecular Weight265.41 g/mol
Exact Mass265.07
IUPAC Name(4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea
SMILESCCC(C)c1cccc2sc(NC(N)=S)nc12
InChIInChI=1S/C12H15N3S2/c1-3-7(2)8-5-4-6-9-10(8)14-12(17-9)15-11(13)16/h4-7H,3H2,1-2H3,(H3,13,14,15,16)
InChIKeyUTWNMGRTJDHLQW-UHFFFAOYSA-N
XLogP3.47
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethyl-1,3-benzothiazol-2-yl)thiourea
CID 30032212
N-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide
CID 177195106
methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate
CID 30032355
2,2-dimethyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938454
2-(3-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 121081506
(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 22283036
N'-(4-propan-2-yl-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 82191542
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938385
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 16938450
4-methoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938400
2-(4-ethoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16938538
3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938430

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of (4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea (CID 43866579) is (4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for (4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for (4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea is CCC(C)c1cccc2sc(NC(N)=S)nc12.
What is the InChIKey of (4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is UTWNMGRTJDHLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S2/c1-3-7(2)8-5-4-6-9-10(8)14-12(17-9)15-11(13)16/h4-7H,3H2,1-2H3,(H3,13,14,15,16).
What are the key properties of (4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea?
(4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 265.41 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 43866579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).