(pyridin-3-ylmethylamino)thiourea;hydrochloride

C7H11ClN4S — CID 21152363

IUPAC(pyridin-3-ylmethylamino)thiourea;hydrochloride
SMILESCl.NC(=S)NNCc1cccnc1
InChIInChI=1S/C7H10N4S.ClH/c8-7(12)11-10-5-6-2-1-3-9-4-6;/h1-4,10H,5H2,(H3,8,11,12);1H
InChIKeyPZKUVNPDSWGERO-UHFFFAOYSA-N
MW218.71 g/mol
LogP0.34
Rot. Bonds3

About (pyridin-3-ylmethylamino)thiourea;hydrochloride

(pyridin-3-ylmethylamino)thiourea;hydrochloride (PubChem CID 21152363) has the molecular formula C7H11ClN4S and a molecular weight of 218.71 g/mol. Its IUPAC name is (pyridin-3-ylmethylamino)thiourea;hydrochloride.

Molecular Properties

Compound Name(pyridin-3-ylmethylamino)thiourea;hydrochloride
PubChem CID21152363
Molecular FormulaC7H11ClN4S
Molecular Weight218.71 g/mol
Exact Mass218.04
IUPAC Name(pyridin-3-ylmethylamino)thiourea;hydrochloride
SMILESCl.NC(=S)NNCc1cccnc1
InChIInChI=1S/C7H10N4S.ClH/c8-7(12)11-10-5-6-2-1-3-9-4-6;/h1-4,10H,5H2,(H3,8,11,12);1H
InChIKeyPZKUVNPDSWGERO-UHFFFAOYSA-N
XLogP0.34
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(pyridin-3-ylmethylamino)carbamic acid
CID 154450692
pyridin-3-ylmethylcarbamodithioic acid;hydrochloride
CID 89413120
N-methyl-1-pyridin-3-ylmethanamine;hydrochloride
CID 17290665
(pyridin-3-ylamino)thiourea
CID 3571447
[(E)-2-pyridin-3-ylethylideneamino]thiourea
CID 91937877
1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea
CID 2731465
N-iodo-1-pyridin-3-ylmethanamine
CID 89297492
1-pyridin-4-yl-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride
CID 163329891
2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride
CID 17059960
1,2-dipyridin-3-ylethylthiourea
CID 20980032
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide
CID 63672661

Frequently Asked Questions

What is the IUPAC name of (pyridin-3-ylmethylamino)thiourea;hydrochloride?
The IUPAC name of (pyridin-3-ylmethylamino)thiourea;hydrochloride (CID 21152363) is (pyridin-3-ylmethylamino)thiourea;hydrochloride.
What is the SMILES notation for (pyridin-3-ylmethylamino)thiourea;hydrochloride?
The canonical SMILES for (pyridin-3-ylmethylamino)thiourea;hydrochloride is Cl.NC(=S)NNCc1cccnc1.
What is the InChIKey of (pyridin-3-ylmethylamino)thiourea;hydrochloride?
The InChIKey is PZKUVNPDSWGERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4S.ClH/c8-7(12)11-10-5-6-2-1-3-9-4-6;/h1-4,10H,5H2,(H3,8,11,12);1H.
What are the key properties of (pyridin-3-ylmethylamino)thiourea;hydrochloride?
(pyridin-3-ylmethylamino)thiourea;hydrochloride has a molecular weight of 218.71 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (pyridin-3-ylmethylamino)thiourea;hydrochloride is sourced from PubChem (CID 21152363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).