2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium

C15H20N3OS+ — CID 8617103

IUPAC2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=S)Nc1cccc2c(O)cccc12
InChIInChI=1S/C15H19N3OS/c1-18(2)10-9-16-15(20)17-13-7-3-6-12-11(13)5-4-8-14(12)19/h3-8,19H,9-10H2,1-2H3,(H2,16,17,20)/p+1
InChIKeyKARPFZACLLHOFZ-UHFFFAOYSA-O
MW290.41 g/mol
LogP0.98
Rot. Bonds4

About 2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium

2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium (PubChem CID 8617103) has the molecular formula C15H20N3OS+ and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium
PubChem CID8617103
Molecular FormulaC15H20N3OS+
Molecular Weight290.41 g/mol
Exact Mass290.13
IUPAC Name2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=S)Nc1cccc2c(O)cccc12
InChIInChI=1S/C15H19N3OS/c1-18(2)10-9-16-15(20)17-13-7-3-6-12-11(13)5-4-8-14(12)19/h3-8,19H,9-10H2,1-2H3,(H2,16,17,20)/p+1
InChIKeyKARPFZACLLHOFZ-UHFFFAOYSA-O
XLogP0.98
TPSA48.73 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18204601
1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 56601563
1-(4-ethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 23762652
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8615902
2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 6945123
1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8617117
1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8617118
1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 23960305
2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8620616
1-(5-hydroxynaphthalen-1-yl)-3-(2-methoxyphenyl)thiourea
CID 23765092
2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8624815

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium (CID 8617103) is 2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium is C[NH+](C)CCNC(=S)Nc1cccc2c(O)cccc12.
What is the InChIKey of 2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium?
The InChIKey is KARPFZACLLHOFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19N3OS/c1-18(2)10-9-16-15(20)17-13-7-3-6-12-11(13)5-4-8-14(12)19/h3-8,19H,9-10H2,1-2H3,(H2,16,17,20)/p+1.
What are the key properties of 2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium?
2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium has a molecular weight of 290.41 g/mol, XLogP of 0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium is sourced from PubChem (CID 8617103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).