3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide

C12H16N6S — CID 54992501

IUPAC3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide
SMILESCCN(CCC(N)=S)c1nnnn1-c1ccccc1
InChIInChI=1S/C12H16N6S/c1-2-17(9-8-11(13)19)12-14-15-16-18(12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,13,19)
InChIKeyNVNJKNYLPSYRHB-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.16
Rot. Bonds6

About 3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide

3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide (PubChem CID 54992501) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide
PubChem CID54992501
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide
SMILESCCN(CCC(N)=S)c1nnnn1-c1ccccc1
InChIInChI=1S/C12H16N6S/c1-2-17(9-8-11(13)19)12-14-15-16-18(12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,13,19)
InChIKeyNVNJKNYLPSYRHB-UHFFFAOYSA-N
XLogP1.16
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-ethyl-1-phenyltetrazol-5-amine
CID 63392081
1-[ethyl-(1-phenyltetrazol-5-yl)amino]-2-methylpropan-2-ol
CID 79389793
N-(2-chloroethyl)-1-phenyl-N-propyltetrazol-5-amine
CID 55184250
4-(1-phenyltetrazol-5-yl)butanethioamide
CID 54231747
3-[cyclopropyl-(1-phenyltetrazol-5-yl)amino]-N'-hydroxypropanimidamide
CID 76911864
1-[methyl-(1-phenyltetrazol-5-yl)amino]propan-2-ol
CID 62333734
2-[cyclopropylmethyl-(1-phenyltetrazol-5-yl)amino]acetic acid
CID 43656375
N-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine
CID 80680534
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenyltetrazol-5-amine
CID 131949894
1-N-methyl-1-N-(1-phenyltetrazol-5-yl)propane-1,2-diamine
CID 63760949
ethyl 2-[(1-phenyltetrazol-5-yl)-propan-2-ylamino]acetate
CID 62007419
2-methyl-3-[methyl-(1-phenyltetrazol-5-yl)amino]propanimidamide
CID 54990530

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide?
The IUPAC name of 3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide (CID 54992501) is 3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide.
What is the SMILES notation for 3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide?
The canonical SMILES for 3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide is CCN(CCC(N)=S)c1nnnn1-c1ccccc1.
What is the InChIKey of 3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide?
The InChIKey is NVNJKNYLPSYRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c1-2-17(9-8-11(13)19)12-14-15-16-18(12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,13,19).
What are the key properties of 3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide?
3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide has a molecular weight of 276.37 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide is sourced from PubChem (CID 54992501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).