4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide

C18H23BrN4S2 — CID 54605449

IUPAC4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide
SMILESBr.N/C(=N/c1ccccc1)SCCCCS/C(N)=N/c1ccccc1
InChIInChI=1S/C18H22N4S2.BrH/c19-17(21-15-9-3-1-4-10-15)23-13-7-8-14-24-18(20)22-16-11-5-2-6-12-16;/h1-6,9-12H,7-8,13-14H2,(H2,19,21)(H2,20,22);1H
InChIKeyNIOGRSPGNUFKBM-UHFFFAOYSA-N
MW439.45 g/mol
LogP5.10
Rot. Bonds7

About 4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide

4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide (PubChem CID 54605449) has the molecular formula C18H23BrN4S2 and a molecular weight of 439.45 g/mol. Its IUPAC name is 4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide.

Molecular Properties

Compound Name4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide
PubChem CID54605449
Molecular FormulaC18H23BrN4S2
Molecular Weight439.45 g/mol
Exact Mass438.05
IUPAC Name4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide
SMILESBr.N/C(=N/c1ccccc1)SCCCCS/C(N)=N/c1ccccc1
InChIInChI=1S/C18H22N4S2.BrH/c19-17(21-15-9-3-1-4-10-15)23-13-7-8-14-24-18(20)22-16-11-5-2-6-12-16;/h1-6,9-12H,7-8,13-14H2,(H2,19,21)(H2,20,22);1H
InChIKeyNIOGRSPGNUFKBM-UHFFFAOYSA-N
XLogP5.10
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.45
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(dimethylamino)phenyl]carbamimidothioate
CID 56836457
benzyl N'-phenylcarbamimidothioate
CID 8774856
methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate
CID 56836385
3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 56836305
[4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate
CID 135587733
[2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate
CID 71674207
2-(2-fluorophenoxy)ethyl N'-(4-chlorophenyl)carbamimidothioate
CID 8775323
phenoxy N'-phenylcarbamimidothioate
CID 67856297
bis(2-phenylguanidine);dihydrochloride
CID 160984545
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
ethanol;2-phenylguanidine
CID 172840613
methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate
CID 71451133

Frequently Asked Questions

What is the IUPAC name of 4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide?
The IUPAC name of 4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide (CID 54605449) is 4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide.
What is the SMILES notation for 4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide?
The canonical SMILES for 4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide is Br.N/C(=N/c1ccccc1)SCCCCS/C(N)=N/c1ccccc1.
What is the InChIKey of 4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide?
The InChIKey is NIOGRSPGNUFKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S2.BrH/c19-17(21-15-9-3-1-4-10-15)23-13-7-8-14-24-18(20)22-16-11-5-2-6-12-16;/h1-6,9-12H,7-8,13-14H2,(H2,19,21)(H2,20,22);1H.
What are the key properties of 4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide?
4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide has a molecular weight of 439.45 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-phenylcarbamimidoyl)sulfanylbutyl N'-phenylcarbamimidothioate;hydrobromide is sourced from PubChem (CID 54605449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).