amino-butyl-carbamothioyl-methylazanium

C6H16N3S+ — CID 20849954

IUPACamino-butyl-carbamothioyl-methylazanium
SMILESCCCC[N+](C)(N)C(N)=S
InChIInChI=1S/C6H15N3S/c1-3-4-5-9(2,8)6(7)10/h3-5,8H2,1-2H3,(H-,7,10)/p+1
InChIKeyRWPIKBWGAIQEFD-UHFFFAOYSA-O
MW162.28 g/mol
LogP0.35
Rot. Bonds3

About amino-butyl-carbamothioyl-methylazanium

amino-butyl-carbamothioyl-methylazanium (PubChem CID 20849954) has the molecular formula C6H16N3S+ and a molecular weight of 162.28 g/mol. Its IUPAC name is amino-butyl-carbamothioyl-methylazanium.

Molecular Properties

Compound Nameamino-butyl-carbamothioyl-methylazanium
PubChem CID20849954
Molecular FormulaC6H16N3S+
Molecular Weight162.28 g/mol
Exact Mass162.11
IUPAC Nameamino-butyl-carbamothioyl-methylazanium
SMILESCCCC[N+](C)(N)C(N)=S
InChIInChI=1S/C6H15N3S/c1-3-4-5-9(2,8)6(7)10/h3-5,8H2,1-2H3,(H-,7,10)/p+1
InChIKeyRWPIKBWGAIQEFD-UHFFFAOYSA-O
XLogP0.35
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze amino-butyl-carbamothioyl-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-Dibutylthiosemicarbazide
CID 12236601
1-Amino-1-(3-methylbutyl)thiourea
CID 20849967
1-Amino-1-pentylthiourea
CID 20849971
1-Amino-1-butylthiourea
CID 22301220
1-Amino-1-propylthiourea
CID 22301223
1-(2-Methylpropyl)hydrazine-1-carbothioamide
CID 55290675
1-Butyl-1-[butyl(carbamothioyl)amino]thiourea
CID 57056729
1-Amino-1-[3-(diethylamino)propyl]thiourea
CID 87317226
1-(Carbamothioylamino)-1-propylthiourea
CID 87990565
3-Amino-1-butyl-1-(methylamino)thiourea
CID 88338613
1-Amino-1-[3-(dimethylamino)propyl]thiourea
CID 88499732
1-Hydrazinyl-1-pentylthiourea
CID 88828825

Frequently Asked Questions

What is the IUPAC name of amino-butyl-carbamothioyl-methylazanium?
The IUPAC name of amino-butyl-carbamothioyl-methylazanium (CID 20849954) is amino-butyl-carbamothioyl-methylazanium.
What is the SMILES notation for amino-butyl-carbamothioyl-methylazanium?
The canonical SMILES for amino-butyl-carbamothioyl-methylazanium is CCCC[N+](C)(N)C(N)=S.
What is the InChIKey of amino-butyl-carbamothioyl-methylazanium?
The InChIKey is RWPIKBWGAIQEFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H15N3S/c1-3-4-5-9(2,8)6(7)10/h3-5,8H2,1-2H3,(H-,7,10)/p+1.
What are the key properties of amino-butyl-carbamothioyl-methylazanium?
amino-butyl-carbamothioyl-methylazanium has a molecular weight of 162.28 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for amino-butyl-carbamothioyl-methylazanium is sourced from PubChem (CID 20849954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).