3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea

C16H19N5S — CID 145284856

IUPAC3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea
SMILESCC(C)N(C)C(=S)NN=C(c1ccccn1)c1ccccn1
InChIInChI=1S/C16H19N5S/c1-12(2)21(3)16(22)20-19-15(13-8-4-6-10-17-13)14-9-5-7-11-18-14/h4-12H,1-3H3,(H,20,22)
InChIKeyCWISVAQWKDQQBS-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.44
Rot. Bonds4

About 3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea

3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea (PubChem CID 145284856) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea.

Molecular Properties

Compound Name3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea
PubChem CID145284856
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea
SMILESCC(C)N(C)C(=S)NN=C(c1ccccn1)c1ccccn1
InChIInChI=1S/C16H19N5S/c1-12(2)21(3)16(22)20-19-15(13-8-4-6-10-17-13)14-9-5-7-11-18-14/h4-12H,1-3H3,(H,20,22)
InChIKeyCWISVAQWKDQQBS-UHFFFAOYSA-N
XLogP2.44
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.44
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

1-[2-(dimethylamino)ethyl]-3-(dipyridin-2-ylmethylideneamino)-1-methylthiourea
CID 58752142
bis(N-(dipyridin-2-ylmethylideneamino)-N'-methylcarbamimidothioate);manganese(2+)
CID 25193515
1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide
CID 101026820
bromocopper(1+);1,1-dimethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50919901
dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3005727
N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide
CID 42636950
chlorocopper;methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate
CID 50910622
1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 6509755
6-[(dipyridin-2-ylmethylideneamino)carbamoyl]pyridine-2-carboxylic acid
CID 102349803
1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea
CID 158902035
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea
CID 54757236
copper 1-methyl-1-(2-pyridin-2-ylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910226

Frequently Asked Questions

What is the IUPAC name of 3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea?
The IUPAC name of 3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea (CID 145284856) is 3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea.
What is the SMILES notation for 3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea?
The canonical SMILES for 3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea is CC(C)N(C)C(=S)NN=C(c1ccccn1)c1ccccn1.
What is the InChIKey of 3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea?
The InChIKey is CWISVAQWKDQQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-12(2)21(3)16(22)20-19-15(13-8-4-6-10-17-13)14-9-5-7-11-18-14/h4-12H,1-3H3,(H,20,22).
What are the key properties of 3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea?
3-(dipyridin-2-ylmethylideneamino)-1-methyl-1-propan-2-ylthiourea has a molecular weight of 313.43 g/mol, XLogP of 2.44, 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-methyl-1-propan-2-ylthiourea is sourced from PubChem (CID 145284856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).