1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea

C29H30N10S2 — CID 158902035

IUPAC1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C(c1ccccn1)c1ccccn1.CCNC(=S)NN=C(c1ccccn1)c1ccccn1
InChIInChI=1S/C15H15N5S.C14H15N5S/c1-2-9-18-15(21)20-19-14(12-7-3-5-10-16-12)13-8-4-6-11-17-13;1-2-15-14(20)19-18-13(11-7-3-5-9-16-11)12-8-4-6-10-17-12/h2-8,10-11H,1,9H2,(H2,18,20,21);3-10H,2H2,1H3,(H2,15,19,20)
InChIKeyJFOKPGCFRWUARC-UHFFFAOYSA-N
MW582.76 g/mol
LogP3.59
Rot. Bonds9

About 1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea

1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea (PubChem CID 158902035) has the molecular formula C29H30N10S2 and a molecular weight of 582.76 g/mol. Its IUPAC name is 1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea
PubChem CID158902035
Molecular FormulaC29H30N10S2
Molecular Weight582.76 g/mol
Exact Mass582.21
IUPAC Name1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C(c1ccccn1)c1ccccn1.CCNC(=S)NN=C(c1ccccn1)c1ccccn1
InChIInChI=1S/C15H15N5S.C14H15N5S/c1-2-9-18-15(21)20-19-14(12-7-3-5-10-16-12)13-8-4-6-11-17-13;1-2-15-14(20)19-18-13(11-7-3-5-9-16-11)12-8-4-6-10-17-12/h2-8,10-11H,1,9H2,(H2,18,20,21);3-10H,2H2,1H3,(H2,15,19,20)
InChIKeyJFOKPGCFRWUARC-UHFFFAOYSA-N
XLogP3.59
TPSA124.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.76
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 6509755
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
CID 54757237
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea
CID 161470445
1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
CID 10069308
1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea
CID 162740768
1-[2-(dimethylamino)ethyl]-3-(dipyridin-2-ylmethylideneamino)-1-methylthiourea
CID 58752142
1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea
CID 8978817
1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide
CID 101026820
1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide
CID 12799010
N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide
CID 42636950
1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
CID 3005018

Frequently Asked Questions

What is the IUPAC name of 1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea?
The IUPAC name of 1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea (CID 158902035) is 1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea is C=CCNC(=S)NN=C(c1ccccn1)c1ccccn1.CCNC(=S)NN=C(c1ccccn1)c1ccccn1.
What is the InChIKey of 1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea?
The InChIKey is JFOKPGCFRWUARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S.C14H15N5S/c1-2-9-18-15(21)20-19-14(12-7-3-5-10-16-12)13-8-4-6-11-17-13;1-2-15-14(20)19-18-13(11-7-3-5-9-16-11)12-8-4-6-10-17-12/h2-8,10-11H,1,9H2,(H2,18,20,21);3-10H,2H2,1H3,(H2,15,19,20).
What are the key properties of 1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea?
1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea has a molecular weight of 582.76 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea is sourced from PubChem (CID 158902035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).