pyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride

C8H15Cl2N5S2 — CID 160816845

IUPACpyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride
SMILESCl.NC(N)=S.[Cl-].[NH3+]C(=S)NCc1ccncc1
InChIInChI=1S/C7H9N3S.CH4N2S.2ClH/c8-7(11)10-5-6-1-3-9-4-2-6;2-1(3)4;;/h1-4H,5H2,(H3,8,10,11);(H4,2,3,4);2*1H
InChIKeyKMCAMJTXMGDEAH-UHFFFAOYSA-N
MW316.28 g/mol
LogP-3.69
Rot. Bonds2

About pyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride

pyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride (PubChem CID 160816845) has the molecular formula C8H15Cl2N5S2 and a molecular weight of 316.28 g/mol. Its IUPAC name is pyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride.

Molecular Properties

Compound Namepyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride
PubChem CID160816845
Molecular FormulaC8H15Cl2N5S2
Molecular Weight316.28 g/mol
Exact Mass315.01
IUPAC Namepyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride
SMILESCl.NC(N)=S.[Cl-].[NH3+]C(=S)NCc1ccncc1
InChIInChI=1S/C7H9N3S.CH4N2S.2ClH/c8-7(11)10-5-6-1-3-9-4-2-6;2-1(3)4;;/h1-4H,5H2,(H3,8,10,11);(H4,2,3,4);2*1H
InChIKeyKMCAMJTXMGDEAH-UHFFFAOYSA-N
XLogP-3.69
TPSA104.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 5-3.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;pyridin-4-ylmethylurea
CID 144877282
1-methyl-3-(pyridin-4-ylmethyl)thiourea
CID 2725230
1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea
CID 3537256
2-(2-amino-2-sulfanylideneethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 82179158
(2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 21177980
2-iodo-N-(pyridin-4-ylmethyl)acetamide
CID 138478172
2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 29283325
1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
CID 4968462
benzene;benzylurea;hydrazine
CID 68793593
2-oxo-N-(pyridin-4-ylmethyl)acetamide
CID 88952293
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
CID 2807327

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride?
The IUPAC name of pyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride (CID 160816845) is pyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride.
What is the SMILES notation for pyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride?
The canonical SMILES for pyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride is Cl.NC(N)=S.[Cl-].[NH3+]C(=S)NCc1ccncc1.
What is the InChIKey of pyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride?
The InChIKey is KMCAMJTXMGDEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S.CH4N2S.2ClH/c8-7(11)10-5-6-1-3-9-4-2-6;2-1(3)4;;/h1-4H,5H2,(H3,8,10,11);(H4,2,3,4);2*1H.
What are the key properties of pyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride?
pyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride has a molecular weight of 316.28 g/mol, XLogP of -3.69, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride is sourced from PubChem (CID 160816845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).