dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium

C15H26N5S2+ — CID 8619130

IUPACdimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium
SMILESCC(C)c1ccc(NC(=S)NNC(=S)NCC[NH+](C)C)cc1
InChIInChI=1S/C15H25N5S2/c1-11(2)12-5-7-13(8-6-12)17-15(22)19-18-14(21)16-9-10-20(3)4/h5-8,11H,9-10H2,1-4H3,(H2,16,18,21)(H2,17,19,22)/p+1
InChIKeyLNKGGIAFLIVLPU-UHFFFAOYSA-O
MW340.54 g/mol
LogP0.62
Rot. Bonds5

About dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium

dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium (PubChem CID 8619130) has the molecular formula C15H26N5S2+ and a molecular weight of 340.54 g/mol. Its IUPAC name is dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium
PubChem CID8619130
Molecular FormulaC15H26N5S2+
Molecular Weight340.54 g/mol
Exact Mass340.16
IUPAC Namedimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium
SMILESCC(C)c1ccc(NC(=S)NNC(=S)NCC[NH+](C)C)cc1
InChIInChI=1S/C15H25N5S2/c1-11(2)12-5-7-13(8-6-12)17-15(22)19-18-14(21)16-9-10-20(3)4/h5-8,11H,9-10H2,1-4H3,(H2,16,18,21)(H2,17,19,22)/p+1
InChIKeyLNKGGIAFLIVLPU-UHFFFAOYSA-O
XLogP0.62
TPSA52.56 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 6945123
1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
CID 8619092
2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
CID 9238524
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8620616
3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium
CID 2210044
2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8615902
1-[2-(dimethylamino)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624818
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
2-[[(2,6-dimethylphenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
CID 8616850
1-(furan-2-ylmethyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
CID 8619132
1-(3,3-diphenylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19650217

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium (CID 8619130) is dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium is CC(C)c1ccc(NC(=S)NNC(=S)NCC[NH+](C)C)cc1.
What is the InChIKey of dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium?
The InChIKey is LNKGGIAFLIVLPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H25N5S2/c1-11(2)12-5-7-13(8-6-12)17-15(22)19-18-14(21)16-9-10-20(3)4/h5-8,11H,9-10H2,1-4H3,(H2,16,18,21)(H2,17,19,22)/p+1.
What are the key properties of dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium?
dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium has a molecular weight of 340.54 g/mol, XLogP of 0.62, 5 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium is sourced from PubChem (CID 8619130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).