dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium

C18H24N3OS+ — CID 8660470

IUPACdimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium
SMILESCc1cccc(Oc2ccc(NC(=S)NCC[NH+](C)C)cc2)c1
InChIInChI=1S/C18H23N3OS/c1-14-5-4-6-17(13-14)22-16-9-7-15(8-10-16)20-18(23)19-11-12-21(2)3/h4-10,13H,11-12H2,1-3H3,(H2,19,20,23)/p+1
InChIKeyLAPCXPMRRVNBEK-UHFFFAOYSA-O
MW330.48 g/mol
LogP2.22
Rot. Bonds6

About dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium

dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium (PubChem CID 8660470) has the molecular formula C18H24N3OS+ and a molecular weight of 330.48 g/mol. Its IUPAC name is dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium
PubChem CID8660470
Molecular FormulaC18H24N3OS+
Molecular Weight330.48 g/mol
Exact Mass330.16
IUPAC Namedimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium
SMILESCc1cccc(Oc2ccc(NC(=S)NCC[NH+](C)C)cc2)c1
InChIInChI=1S/C18H23N3OS/c1-14-5-4-6-17(13-14)22-16-9-7-15(8-10-16)20-18(23)19-11-12-21(2)3/h4-10,13H,11-12H2,1-3H3,(H2,19,20,23)/p+1
InChIKeyLAPCXPMRRVNBEK-UHFFFAOYSA-O
XLogP2.22
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 7470108
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium
CID 8668755
2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8615902
2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 6945123
2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8620616
2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
CID 9238524
diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium
CID 8619724
dimethyl-[2-[[1-methyl-5-(3-methylphenoxy)indole-2-carbonyl]amino]ethyl]azanium
CID 7346149
[4-(3-methylphenoxy)phenyl]hydrazine
CID 69023705
2-(4-chlorophenyl)-N-[4-(3-methylphenoxy)phenyl]acetamide
CID 5085866
dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium
CID 8619130

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium (CID 8660470) is dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium is Cc1cccc(Oc2ccc(NC(=S)NCC[NH+](C)C)cc2)c1.
What is the InChIKey of dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium?
The InChIKey is LAPCXPMRRVNBEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3OS/c1-14-5-4-6-17(13-14)22-16-9-7-15(8-10-16)20-18(23)19-11-12-21(2)3/h4-10,13H,11-12H2,1-3H3,(H2,19,20,23)/p+1.
What are the key properties of dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium?
dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium has a molecular weight of 330.48 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium is sourced from PubChem (CID 8660470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).