ethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid

C11H23N5OS — CID 156802536

IUPACethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid
SMILESCC.CCNCCCn1cc(CNC(=O)S)nn1
InChIInChI=1S/C9H17N5OS.C2H6/c1-2-10-4-3-5-14-7-8(12-13-14)6-11-9(15)16;1-2/h7,10H,2-6H2,1H3,(H2,11,15,16);1-2H3
InChIKeyNDKGVJDKEXSSPW-UHFFFAOYSA-N
MW273.41 g/mol
LogP1.44
Rot. Bonds7

About ethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid

ethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid (PubChem CID 156802536) has the molecular formula C11H23N5OS and a molecular weight of 273.41 g/mol. Its IUPAC name is ethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid.

Molecular Properties

Compound Nameethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid
PubChem CID156802536
Molecular FormulaC11H23N5OS
Molecular Weight273.41 g/mol
Exact Mass273.16
IUPAC Nameethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid
SMILESCC.CCNCCCn1cc(CNC(=O)S)nn1
InChIInChI=1S/C9H17N5OS.C2H6/c1-2-10-4-3-5-14-7-8(12-13-14)6-11-9(15)16;1-2/h7,10H,2-6H2,1H3,(H2,11,15,16);1-2H3
InChIKeyNDKGVJDKEXSSPW-UHFFFAOYSA-N
XLogP1.44
TPSA71.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.41
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-[3-(ethylamino)propyl]triazol-4-yl]ethyl]acetamide
CID 170201876
3-[4-(methylaminomethyl)triazol-1-yl]propylurea
CID 156794759
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
2-[4-(aminomethyl)triazol-1-yl]-N-ethylethanamine
CID 115460282
ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal
CID 171554916
2-amino-N-[[1-(5-fluoropentyl)triazol-4-yl]methyl]acetamide
CID 114280351
3-[4-[(hexylamino)methyl]triazol-1-yl]propan-1-ol
CID 66270242
N-[2-(4-ethyltriazol-1-yl)ethyl]acetamide
CID 118975386
2-[4-[[3-(diethylamino)propylamino]methyl]triazol-1-yl]ethanol
CID 66268074
N-[[1-[2-(methylcarbamoylamino)ethyl]triazol-4-yl]methyl]formamide
CID 162765450
N,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide
CID 66193355
N-(butylcarbamoyl)-2-[4-(ethylaminomethyl)triazol-1-yl]acetamide
CID 66192745

Frequently Asked Questions

What is the IUPAC name of ethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid?
The IUPAC name of ethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid (CID 156802536) is ethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid.
What is the SMILES notation for ethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid?
The canonical SMILES for ethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid is CC.CCNCCCn1cc(CNC(=O)S)nn1.
What is the InChIKey of ethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid?
The InChIKey is NDKGVJDKEXSSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5OS.C2H6/c1-2-10-4-3-5-14-7-8(12-13-14)6-11-9(15)16;1-2/h7,10H,2-6H2,1H3,(H2,11,15,16);1-2H3.
What are the key properties of ethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid?
ethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid has a molecular weight of 273.41 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid is sourced from PubChem (CID 156802536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).