3-(dipyridin-2-ylmethylideneamino)-1-ethyl-1-methylthiourea;hydrochloride

C15H18ClN5S — CID 57380302

IUPAC3-(dipyridin-2-ylmethylideneamino)-1-ethyl-1-methylthiourea;hydrochloride
SMILESCCN(C)C(=S)NN=C(c1ccccn1)c1ccccn1.Cl
InChIInChI=1S/C15H17N5S.ClH/c1-3-20(2)15(21)19-18-14(12-8-4-6-10-16-12)13-9-5-7-11-17-13;/h4-11H,3H2,1-2H3,(H,19,21);1H
InChIKeyPAWPGTPEMYUSRQ-UHFFFAOYSA-N
MW335.86 g/mol
LogP2.48
Rot. Bonds4

About 3-(dipyridin-2-ylmethylideneamino)-1-ethyl-1-methylthiourea;hydrochloride

3-(dipyridin-2-ylmethylideneamino)-1-ethyl-1-methylthiourea;hydrochloride (PubChem CID 57380302) has the molecular formula C15H18ClN5S and a molecular weight of 335.86 g/mol. Its IUPAC name is 3-(dipyridin-2-ylmethylideneamino)-1-ethyl-1-methylthiourea;hydrochloride.

Molecular Properties

Compound Name3-(dipyridin-2-ylmethylideneamino)-1-ethyl-1-methylthiourea;hydrochloride
PubChem CID57380302
Molecular FormulaC15H18ClN5S
Molecular Weight335.86 g/mol
Exact Mass335.10
IUPAC Name3-(dipyridin-2-ylmethylideneamino)-1-ethyl-1-methylthiourea;hydrochloride
SMILESCCN(C)C(=S)NN=C(c1ccccn1)c1ccccn1.Cl
InChIInChI=1S/C15H17N5S.ClH/c1-3-20(2)15(21)19-18-14(12-8-4-6-10-16-12)13-9-5-7-11-17-13;/h4-11H,3H2,1-2H3,(H,19,21);1H
InChIKeyPAWPGTPEMYUSRQ-UHFFFAOYSA-N
XLogP2.48
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Dp44mT
CID 10334137
(2E)-2-(1-(2-Pyridinyl)ethylidene)hydrazinecarbothioamide
CID 5480198
N,N-Dimethyl-2-[1-(2-pyridinyl)ethylidene]hydrazinecarbothioamide
CID 3005617
methyl N-((E)-1-pyridin-2-ylethylideneamino)carbamodithioate
CID 5947235
4-Ethyl-1-(1-(2-pyridyl)ethylidene)-3-thiosemicarbazide
CID 5920829
1-Phenyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3000575
2-Acetylpyridine-(4-phenylthiosemicarbazone)
CID 5479699
N-[(E)-1-pyridin-2-ylethylideneamino]pyrrolidine-1-carbothioamide
CID 5484394
N'-(1-(Pyridin-2-yl)ethylidene)azetidine-1-carbothiohydrazide
CID 3003931
1-Piperidinecarbothioic acid, 2-(1-(2-pyridinyl)ethylidene)hydrazide
CID 3005684
N-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamide
CID 5351307
Thiosemicarbazone H
CID 5494319

Frequently Asked Questions

What is the IUPAC name of 3-(dipyridin-2-ylmethylideneamino)-1-ethyl-1-methylthiourea;hydrochloride?
The IUPAC name of 3-(dipyridin-2-ylmethylideneamino)-1-ethyl-1-methylthiourea;hydrochloride (CID 57380302) is 3-(dipyridin-2-ylmethylideneamino)-1-ethyl-1-methylthiourea;hydrochloride.
What is the SMILES notation for 3-(dipyridin-2-ylmethylideneamino)-1-ethyl-1-methylthiourea;hydrochloride?
The canonical SMILES for 3-(dipyridin-2-ylmethylideneamino)-1-ethyl-1-methylthiourea;hydrochloride is CCN(C)C(=S)NN=C(c1ccccn1)c1ccccn1.Cl.
What is the InChIKey of 3-(dipyridin-2-ylmethylideneamino)-1-ethyl-1-methylthiourea;hydrochloride?
The InChIKey is PAWPGTPEMYUSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S.ClH/c1-3-20(2)15(21)19-18-14(12-8-4-6-10-16-12)13-9-5-7-11-17-13;/h4-11H,3H2,1-2H3,(H,19,21);1H.
What are the key properties of 3-(dipyridin-2-ylmethylideneamino)-1-ethyl-1-methylthiourea;hydrochloride?
3-(dipyridin-2-ylmethylideneamino)-1-ethyl-1-methylthiourea;hydrochloride has a molecular weight of 335.86 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipyridin-2-ylmethylideneamino)-1-ethyl-1-methylthiourea;hydrochloride is sourced from PubChem (CID 57380302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).