1,1-dimethyl-3-[(E)-[3-(methylamino)-2-pyridinyl]methylideneamino]thiourea;hydrochloride

C10H16ClN5S — CID 155518997

IUPAC1,1-dimethyl-3-[(E)-[3-(methylamino)-2-pyridinyl]methylideneamino]thiourea;hydrochloride
SMILESCNc1cccnc1/C=N/NC(=S)N(C)C.Cl
InChIInChI=1S/C10H15N5S.ClH/c1-11-8-5-4-6-12-9(8)7-13-14-10(16)15(2)3;/h4-7,11H,1-3H3,(H,14,16);1H/b13-7+;
InChIKeyHDWYPNVSPBUTCS-FTPOTTDRSA-N
MW273.79 g/mol
LogP1.32
Rot. Bonds3

About 1,1-dimethyl-3-[(E)-[3-(methylamino)-2-pyridinyl]methylideneamino]thiourea;hydrochloride

1,1-dimethyl-3-[(E)-[3-(methylamino)-2-pyridinyl]methylideneamino]thiourea;hydrochloride (PubChem CID 155518997) has the molecular formula C10H16ClN5S and a molecular weight of 273.79 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(E)-[3-(methylamino)-2-pyridinyl]methylideneamino]thiourea;hydrochloride.

Molecular Properties

Compound Name1,1-dimethyl-3-[(E)-[3-(methylamino)-2-pyridinyl]methylideneamino]thiourea;hydrochloride
PubChem CID155518997
Molecular FormulaC10H16ClN5S
Molecular Weight273.79 g/mol
Exact Mass273.08
IUPAC Name1,1-dimethyl-3-[(E)-[3-(methylamino)-2-pyridinyl]methylideneamino]thiourea;hydrochloride
SMILESCNc1cccnc1/C=N/NC(=S)N(C)C.Cl
InChIInChI=1S/C10H15N5S.ClH/c1-11-8-5-4-6-12-9(8)7-13-14-10(16)15(2)3;/h4-7,11H,1-3H3,(H,14,16);1H/b13-7+;
InChIKeyHDWYPNVSPBUTCS-FTPOTTDRSA-N
XLogP1.32
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 51.32
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(E)-[3-(methylamino)-2-pyridinyl]methylideneamino]thiourea;hydrochloride?
The IUPAC name of 1,1-dimethyl-3-[(E)-[3-(methylamino)-2-pyridinyl]methylideneamino]thiourea;hydrochloride (CID 155518997) is 1,1-dimethyl-3-[(E)-[3-(methylamino)-2-pyridinyl]methylideneamino]thiourea;hydrochloride.
What is the SMILES notation for 1,1-dimethyl-3-[(E)-[3-(methylamino)-2-pyridinyl]methylideneamino]thiourea;hydrochloride?
The canonical SMILES for 1,1-dimethyl-3-[(E)-[3-(methylamino)-2-pyridinyl]methylideneamino]thiourea;hydrochloride is CNc1cccnc1/C=N/NC(=S)N(C)C.Cl.
What is the InChIKey of 1,1-dimethyl-3-[(E)-[3-(methylamino)-2-pyridinyl]methylideneamino]thiourea;hydrochloride?
The InChIKey is HDWYPNVSPBUTCS-FTPOTTDRSA-N. The full InChI is InChI=1S/C10H15N5S.ClH/c1-11-8-5-4-6-12-9(8)7-13-14-10(16)15(2)3;/h4-7,11H,1-3H3,(H,14,16);1H/b13-7+;.
What are the key properties of 1,1-dimethyl-3-[(E)-[3-(methylamino)-2-pyridinyl]methylideneamino]thiourea;hydrochloride?
1,1-dimethyl-3-[(E)-[3-(methylamino)-2-pyridinyl]methylideneamino]thiourea;hydrochloride has a molecular weight of 273.79 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(E)-[3-(methylamino)-2-pyridinyl]methylideneamino]thiourea;hydrochloride is sourced from PubChem (CID 155518997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).