amino-butan-2-yl-carbamothioyl-methylazanium

C6H16N3S+ — CID 20849975

IUPACamino-butan-2-yl-carbamothioyl-methylazanium
SMILESCCC(C)[N+](C)(N)C(N)=S
InChIInChI=1S/C6H15N3S/c1-4-5(2)9(3,8)6(7)10/h5H,4,8H2,1-3H3,(H-,7,10)/p+1
InChIKeyAGLNXRIOWWEQII-UHFFFAOYSA-O
MW162.28 g/mol
LogP0.35
Rot. Bonds2

About amino-butan-2-yl-carbamothioyl-methylazanium

amino-butan-2-yl-carbamothioyl-methylazanium (PubChem CID 20849975) has the molecular formula C6H16N3S+ and a molecular weight of 162.28 g/mol. Its IUPAC name is amino-butan-2-yl-carbamothioyl-methylazanium.

Molecular Properties

Compound Nameamino-butan-2-yl-carbamothioyl-methylazanium
PubChem CID20849975
Molecular FormulaC6H16N3S+
Molecular Weight162.28 g/mol
Exact Mass162.11
IUPAC Nameamino-butan-2-yl-carbamothioyl-methylazanium
SMILESCCC(C)[N+](C)(N)C(N)=S
InChIInChI=1S/C6H15N3S/c1-4-5(2)9(3,8)6(7)10/h5H,4,8H2,1-3H3,(H-,7,10)/p+1
InChIKeyAGLNXRIOWWEQII-UHFFFAOYSA-O
XLogP0.35
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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'}

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Related Compounds

Amino-isopropylisothiourea
CID 20847906
1-Amino-1-cyclopropylthiourea
CID 20849946
1-Amino-1-butylthiourea
CID 22301220
1-Amino-1-propylthiourea
CID 22301223
3-Amino-1,1-di(propan-2-yl)thiourea
CID 55279270
1-(2-Methylpropyl)hydrazine-1-carbothioamide
CID 55290675
1-Amino-1-[3-(diethylamino)propyl]thiourea
CID 87317226
1-Amino-1-[3-(dimethylamino)propyl]thiourea
CID 88499732
1-(Carbamothioylamino)-1-[3-(dimethylamino)propyl]thiourea
CID 90934409
3-Amino-1-methyl-1-propan-2-ylthiourea
CID 145284853
1-[Butan-2-yl(methyl)amino]-3-methylthiourea
CID 163974868
1-Amino-1-pentan-2-ylthiourea
CID 174854687

Frequently Asked Questions

What is the IUPAC name of amino-butan-2-yl-carbamothioyl-methylazanium?
The IUPAC name of amino-butan-2-yl-carbamothioyl-methylazanium (CID 20849975) is amino-butan-2-yl-carbamothioyl-methylazanium.
What is the SMILES notation for amino-butan-2-yl-carbamothioyl-methylazanium?
The canonical SMILES for amino-butan-2-yl-carbamothioyl-methylazanium is CCC(C)[N+](C)(N)C(N)=S.
What is the InChIKey of amino-butan-2-yl-carbamothioyl-methylazanium?
The InChIKey is AGLNXRIOWWEQII-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H15N3S/c1-4-5(2)9(3,8)6(7)10/h5H,4,8H2,1-3H3,(H-,7,10)/p+1.
What are the key properties of amino-butan-2-yl-carbamothioyl-methylazanium?
amino-butan-2-yl-carbamothioyl-methylazanium has a molecular weight of 162.28 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for amino-butan-2-yl-carbamothioyl-methylazanium is sourced from PubChem (CID 20849975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).