2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride

C18H25ClN6S — CID 176531382

IUPAC2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(N)=N/CCCC.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C12H9NS.C6H15N5.ClH/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-3-4-10-6(9)11-5(7)8;/h1-8,13H;2-4H2,1H3,(H6,7,8,9,10,11);1H
InChIKeyWWLKPORFQLVKKP-UHFFFAOYSA-N
MW392.96 g/mol
LogP3.90
Rot. Bonds3

About 2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride

2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride (PubChem CID 176531382) has the molecular formula C18H25ClN6S and a molecular weight of 392.96 g/mol. Its IUPAC name is 2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride.

Molecular Properties

Compound Name2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride
PubChem CID176531382
Molecular FormulaC18H25ClN6S
Molecular Weight392.96 g/mol
Exact Mass392.15
IUPAC Name2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(N)=N/CCCC.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C12H9NS.C6H15N5.ClH/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-3-4-10-6(9)11-5(7)8;/h1-8,13H;2-4H2,1H3,(H6,7,8,9,10,11);1H
InChIKeyWWLKPORFQLVKKP-UHFFFAOYSA-N
XLogP3.90
TPSA112.31 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.96
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-carbamimidoylguanidine;2-phenylethanol;hydrochloride
CID 176531380
2-butyl-1-carbamimidoylguanidine;hydrogen peroxide;hydrochloride
CID 176535329
benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride
CID 176543735
2-butyl-1-carbamimidoylguanidine;cyanic acid;hydrochloride
CID 176524968
2-butyl-1-carbamimidoylguanidine;dihydroxy(dioxo)chromium;hydrochloride
CID 176527980
CID 176522224
CID 176522224
1-carbamimidoyl-2-hexylguanidine
CID 176518657
2-butyl-1-carbamimidoylguanidine;1,2-diphenylguanidine
CID 176533869
acetyl chloride;2-butyl-1-carbamimidoylguanidine;hydrochloride
CID 176521105
2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride
CID 176532485
2-butyl-1-carbamimidoylguanidine;4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine;hydrochloride
CID 176526392
2-butyl-1-carbamimidoylguanidine;nitric acid;hydrochloride
CID 176536553

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride?
The IUPAC name of 2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride (CID 176531382) is 2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride.
What is the SMILES notation for 2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride?
The canonical SMILES for 2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride is Cl.[H]/N=C(\N)N/C(N)=N/CCCC.c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of 2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride?
The InChIKey is WWLKPORFQLVKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS.C6H15N5.ClH/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-3-4-10-6(9)11-5(7)8;/h1-8,13H;2-4H2,1H3,(H6,7,8,9,10,11);1H.
What are the key properties of 2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride?
2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride has a molecular weight of 392.96 g/mol, XLogP of 3.90, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride is sourced from PubChem (CID 176531382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).