[(E)-1-pyridin-2-ylethylideneamino]methylthiourea

C9H12N4S — CID 145130202

IUPAC[(E)-1-pyridin-2-ylethylideneamino]methylthiourea
SMILESC/C(=N\CNC(N)=S)c1ccccn1
InChIInChI=1S/C9H12N4S/c1-7(12-6-13-9(10)14)8-4-2-3-5-11-8/h2-5H,6H2,1H3,(H3,10,13,14)/b12-7+
InChIKeyRNPNYNKXHZSRQC-KPKJPENVSA-N
MW208.29 g/mol
LogP0.68
Rot. Bonds3

About [(E)-1-pyridin-2-ylethylideneamino]methylthiourea

[(E)-1-pyridin-2-ylethylideneamino]methylthiourea (PubChem CID 145130202) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is [(E)-1-pyridin-2-ylethylideneamino]methylthiourea.

Molecular Properties

Compound Name[(E)-1-pyridin-2-ylethylideneamino]methylthiourea
PubChem CID145130202
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name[(E)-1-pyridin-2-ylethylideneamino]methylthiourea
SMILESC/C(=N\CNC(N)=S)c1ccccn1
InChIInChI=1S/C9H12N4S/c1-7(12-6-13-9(10)14)8-4-2-3-5-11-8/h2-5H,6H2,1H3,(H3,10,13,14)/b12-7+
InChIKeyRNPNYNKXHZSRQC-KPKJPENVSA-N
XLogP0.68
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

aluminum (1-pyridin-2-ylethylideneamino)thiourea
CID 50910891
(1-pyridin-2-ylethylideneamino)thiourea;rhodium
CID 175077366
[(E)-1-pyridin-2-ylethylideneamino]methanol
CID 121226769
1-pyridin-2-yl-N-[3-(1-pyridin-2-ylethylideneamino)propyl]ethanimine
CID 14907728
N-[2,2-dimethyl-3-(1-pyridin-2-ylethylideneamino)propyl]-1-pyridin-2-ylethanimine
CID 102087049
1-methyl-1-(1-pyridin-2-ylethylideneamino)thiourea
CID 71346320
N-butyl-1-pyridin-2-ylethanimine
CID 583773
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
CID 152756166
CID 152756166
N-methyl-1-pyridin-2-ylethanimine
CID 12970828
(1-pyridin-2-ylethylideneamino)carbamodithioic acid
CID 71331582
3-(1-pyridin-2-ylethylideneamino)-N-[2-(1-pyridin-2-ylethylideneamino)ethyl]propan-1-amine
CID 139178723

Frequently Asked Questions

What is the IUPAC name of [(E)-1-pyridin-2-ylethylideneamino]methylthiourea?
The IUPAC name of [(E)-1-pyridin-2-ylethylideneamino]methylthiourea (CID 145130202) is [(E)-1-pyridin-2-ylethylideneamino]methylthiourea.
What is the SMILES notation for [(E)-1-pyridin-2-ylethylideneamino]methylthiourea?
The canonical SMILES for [(E)-1-pyridin-2-ylethylideneamino]methylthiourea is C/C(=N\CNC(N)=S)c1ccccn1.
What is the InChIKey of [(E)-1-pyridin-2-ylethylideneamino]methylthiourea?
The InChIKey is RNPNYNKXHZSRQC-KPKJPENVSA-N. The full InChI is InChI=1S/C9H12N4S/c1-7(12-6-13-9(10)14)8-4-2-3-5-11-8/h2-5H,6H2,1H3,(H3,10,13,14)/b12-7+.
What are the key properties of [(E)-1-pyridin-2-ylethylideneamino]methylthiourea?
[(E)-1-pyridin-2-ylethylideneamino]methylthiourea has a molecular weight of 208.29 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-pyridin-2-ylethylideneamino]methylthiourea is sourced from PubChem (CID 145130202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).