1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea

C15H16N4S — CID 5025380

IUPAC1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea
SMILESCc1cccc(NC(=S)NN=Cc2cccnc2)c1C
InChIInChI=1S/C15H16N4S/c1-11-5-3-7-14(12(11)2)18-15(20)19-17-10-13-6-4-8-16-9-13/h3-10H,1-2H3,(H2,18,19,20)
InChIKeyBKJHPQRNORZZTK-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.02
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea

1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea (PubChem CID 5025380) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea
PubChem CID5025380
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea
SMILESCc1cccc(NC(=S)NN=Cc2cccnc2)c1C
InChIInChI=1S/C15H16N4S/c1-11-5-3-7-14(12(11)2)18-15(20)19-17-10-13-6-4-8-16-9-13/h3-10H,1-2H3,(H2,18,19,20)
InChIKeyBKJHPQRNORZZTK-UHFFFAOYSA-N
XLogP3.02
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(2,3-dimethylphenyl)-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea
CID 6251019
1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 6186581
1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 2382747
1-(2,3-dimethylphenyl)-3-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 6905753
1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5038746
methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate
CID 728286
1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4024550
1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6902328
1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea
CID 3904206
N-[4-[[(2,3-dimethylphenyl)carbamothioylamino]carbamoyl]phenyl]pyridine-3-carboxamide
CID 10598173
1-(2,3-dimethylphenyl)-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 2382768
ethyl N-[(Z)-pyridin-3-ylmethylideneamino]carbamate
CID 5407780

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea (CID 5025380) is 1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea is Cc1cccc(NC(=S)NN=Cc2cccnc2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea?
The InChIKey is BKJHPQRNORZZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-11-5-3-7-14(12(11)2)18-15(20)19-17-10-13-6-4-8-16-9-13/h3-10H,1-2H3,(H2,18,19,20).
What are the key properties of 1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea?
1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea has a molecular weight of 284.39 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea is sourced from PubChem (CID 5025380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).