2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium

C15H26N3S+ — CID 8620616

IUPAC2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=S)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H25N3S/c1-15(2,3)12-6-8-13(9-7-12)17-14(19)16-10-11-18(4)5/h6-9H,10-11H2,1-5H3,(H2,16,17,19)/p+1
InChIKeyUTXKMORLRKBDEO-UHFFFAOYSA-O
MW280.46 g/mol
LogP1.41
Rot. Bonds4

About 2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium

2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium (PubChem CID 8620616) has the molecular formula C15H26N3S+ and a molecular weight of 280.46 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium
PubChem CID8620616
Molecular FormulaC15H26N3S+
Molecular Weight280.46 g/mol
Exact Mass280.18
IUPAC Name2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=S)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H25N3S/c1-15(2,3)12-6-8-13(9-7-12)17-14(19)16-10-11-18(4)5/h6-9H,10-11H2,1-5H3,(H2,16,17,19)/p+1
InChIKeyUTXKMORLRKBDEO-UHFFFAOYSA-O
XLogP1.41
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 6945123
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8615902
2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 7470108
1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea
CID 168749874
dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium
CID 8619130
1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 74225556
dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium
CID 8660470
tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate
CID 4505984
1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea
CID 3281911
3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium
CID 2210044
dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium
CID 8620475

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium (CID 8620616) is 2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium is C[NH+](C)CCNC(=S)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium?
The InChIKey is UTXKMORLRKBDEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H25N3S/c1-15(2,3)12-6-8-13(9-7-12)17-14(19)16-10-11-18(4)5/h6-9H,10-11H2,1-5H3,(H2,16,17,19)/p+1.
What are the key properties of 2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium?
2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium has a molecular weight of 280.46 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium is sourced from PubChem (CID 8620616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).