N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide

C18H17N5S — CID 159280923

IUPACN'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide
SMILESC=C(C)c1cccc(C(N)=NC(N)=Nc2nc3ccccc3s2)c1
InChIInChI=1S/C18H17N5S/c1-11(2)12-6-5-7-13(10-12)16(19)22-17(20)23-18-21-14-8-3-4-9-15(14)24-18/h3-10H,1H2,2H3,(H4,19,20,21,22,23)
InChIKeyDIKHVGVNXWYEHL-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.68
Rot. Bonds3

About N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide

N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide (PubChem CID 159280923) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide
PubChem CID159280923
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC NameN'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide
SMILESC=C(C)c1cccc(C(N)=NC(N)=Nc2nc3ccccc3s2)c1
InChIInChI=1S/C18H17N5S/c1-11(2)12-6-5-7-13(10-12)16(19)22-17(20)23-18-21-14-8-3-4-9-15(14)24-18/h3-10H,1H2,2H3,(H4,19,20,21,22,23)
InChIKeyDIKHVGVNXWYEHL-UHFFFAOYSA-N
XLogP3.68
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide
CID 155144515
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide
CID 155144400
N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide
CID 158774476
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide
CID 155144447
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3,5-dichloropyridine-2-carboximidamide
CID 155144509
N'-(1,3-benzothiazol-2-yl)pyridine-2-carboximidamide
CID 54598241
1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea
CID 172866038
N-(1,3-benzothiazol-2-yl)ethanimine
CID 1083282
2-(6-amino-1,3-benzothiazol-2-yl)guanidine
CID 130005649
3-phenyl-N'-prop-1-en-2-ylbenzenecarboximidamide
CID 142515838
2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol
CID 136723394
2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605977

Frequently Asked Questions

What is the IUPAC name of N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide?
The IUPAC name of N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide (CID 159280923) is N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide.
What is the SMILES notation for N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide?
The canonical SMILES for N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide is C=C(C)c1cccc(C(N)=NC(N)=Nc2nc3ccccc3s2)c1.
What is the InChIKey of N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide?
The InChIKey is DIKHVGVNXWYEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c1-11(2)12-6-5-7-13(10-12)16(19)22-17(20)23-18-21-14-8-3-4-9-15(14)24-18/h3-10H,1H2,2H3,(H4,19,20,21,22,23).
What are the key properties of N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide?
N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide has a molecular weight of 335.44 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide is sourced from PubChem (CID 159280923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).