(1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate

C7H12N6S — CID 83083142

IUPAC(1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccn(C)n1
InChIInChI=1S/C7H12N6S/c1-13-3-2-5(12-13)4-14-7(10)11-6(8)9/h2-3H,4H2,1H3,(H5,8,9,10,11)
InChIKeyBMKNILOKOASOQY-UHFFFAOYSA-N
MW212.28 g/mol
LogP-0.14
Rot. Bonds2

About (1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate

(1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083142) has the molecular formula C7H12N6S and a molecular weight of 212.28 g/mol. Its IUPAC name is (1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083142
Molecular FormulaC7H12N6S
Molecular Weight212.28 g/mol
Exact Mass212.08
IUPAC Name(1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccn(C)n1
InChIInChI=1S/C7H12N6S/c1-13-3-2-5(12-13)4-14-7(10)11-6(8)9/h2-3H,4H2,1H3,(H5,8,9,10,11)
InChIKeyBMKNILOKOASOQY-UHFFFAOYSA-N
XLogP-0.14
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1-methylpyrazol-3-yl)methyl N'-aminocarbamimidothioate
CID 82872071
(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995627
(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082788
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083555
(1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083019
(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083573
4-[(1-methylpyrazol-3-yl)methoxy]benzenecarboximidamide
CID 82866842
quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate
CID 83083220
[2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
CID 11995630
methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate
CID 83083324
(4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 104889132
(2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 59411815

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate (CID 83083142) is (1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCc1ccn(C)n1.
What is the InChIKey of (1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is BMKNILOKOASOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6S/c1-13-3-2-5(12-13)4-14-7(10)11-6(8)9/h2-3H,4H2,1H3,(H5,8,9,10,11).
What are the key properties of (1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate?
(1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 212.28 g/mol, XLogP of -0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-3-yl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).