3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide

C9H16N6S — CID 107042942

IUPAC3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide
SMILESCn1nnc(CN(CCC(N)=S)C2CC2)n1
InChIInChI=1S/C9H16N6S/c1-14-12-9(11-13-14)6-15(7-2-3-7)5-4-8(10)16/h7H,2-6H2,1H3,(H2,10,16)
InChIKeyHMRJMGGMHNMQQP-UHFFFAOYSA-N
MW240.34 g/mol
LogP-0.15
Rot. Bonds6

About 3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide

3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide (PubChem CID 107042942) has the molecular formula C9H16N6S and a molecular weight of 240.34 g/mol. Its IUPAC name is 3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide
PubChem CID107042942
Molecular FormulaC9H16N6S
Molecular Weight240.34 g/mol
Exact Mass240.12
IUPAC Name3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide
SMILESCn1nnc(CN(CCC(N)=S)C2CC2)n1
InChIInChI=1S/C9H16N6S/c1-14-12-9(11-13-14)6-15(7-2-3-7)5-4-8(10)16/h7H,2-6H2,1H3,(H2,10,16)
InChIKeyHMRJMGGMHNMQQP-UHFFFAOYSA-N
XLogP-0.15
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 5-0.15
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'-cyclopropyl-N'-[(2-methyltetrazol-5-yl)methyl]ethane-1,2-diamine
CID 107041799
N-(2-chloroethyl)-N-[(2-methyltetrazol-5-yl)methyl]cyclopropanamine
CID 107053979
2-[cyclopentyl-[(2-methyltetrazol-5-yl)methyl]amino]ethanol
CID 107052538
3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide
CID 107042943
N-(2-chloroethyl)-N-[(2-methyltetrazol-5-yl)methyl]cyclopentanamine
CID 107053953
3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide
CID 64772003
3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide
CID 79266921
3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide
CID 62545066
3-[ethyl-(4-ethylcyclohexyl)amino]propanethioamide
CID 64750245
3-[cyclopropyl-[(1-methylpyrazol-3-yl)methyl]amino]-N'-hydroxypropanimidamide
CID 82866214
3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide
CID 54997488
2-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]ethanol
CID 107052530

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide (CID 107042942) is 3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide is Cn1nnc(CN(CCC(N)=S)C2CC2)n1.
What is the InChIKey of 3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide?
The InChIKey is HMRJMGGMHNMQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6S/c1-14-12-9(11-13-14)6-15(7-2-3-7)5-4-8(10)16/h7H,2-6H2,1H3,(H2,10,16).
What are the key properties of 3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide?
3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide has a molecular weight of 240.34 g/mol, XLogP of -0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide is sourced from PubChem (CID 107042942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).