1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea

C12H17N7S2 — CID 162740768

IUPAC1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea
SMILESCCNC(=S)N/N=C(\C=N\NC(=S)NC)c1ccccn1
InChIInChI=1S/C12H17N7S2/c1-3-14-12(21)19-17-10(8-16-18-11(20)13-2)9-6-4-5-7-15-9/h4-8H,3H2,1-2H3,(H2,13,18,20)(H2,14,19,21)/b16-8+,17-10+
InChIKeyRRSRLLLIUDJVAB-WDBVYENDSA-N
MW323.45 g/mol
LogP0.35
Rot. Bonds5

About 1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea

1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea (PubChem CID 162740768) has the molecular formula C12H17N7S2 and a molecular weight of 323.45 g/mol. Its IUPAC name is 1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea
PubChem CID162740768
Molecular FormulaC12H17N7S2
Molecular Weight323.45 g/mol
Exact Mass323.10
IUPAC Name1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea
SMILESCCNC(=S)N/N=C(\C=N\NC(=S)NC)c1ccccn1
InChIInChI=1S/C12H17N7S2/c1-3-14-12(21)19-17-10(8-16-18-11(20)13-2)9-6-4-5-7-15-9/h4-8H,3H2,1-2H3,(H2,13,18,20)(H2,14,19,21)/b16-8+,17-10+
InChIKeyRRSRLLLIUDJVAB-WDBVYENDSA-N
XLogP0.35
TPSA85.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea
CID 167361131
1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 6509755
1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea
CID 161470445
1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea
CID 158902035
1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
CID 177393867
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
CID 54757237
1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea
CID 162741304
O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate
CID 146412293
1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]thiourea
CID 24951716
1-[(Z)-[(2E)-1-(furan-2-yl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea
CID 167361148

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea?
The IUPAC name of 1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea (CID 162740768) is 1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea is CCNC(=S)N/N=C(\C=N\NC(=S)NC)c1ccccn1.
What is the InChIKey of 1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea?
The InChIKey is RRSRLLLIUDJVAB-WDBVYENDSA-N. The full InChI is InChI=1S/C12H17N7S2/c1-3-14-12(21)19-17-10(8-16-18-11(20)13-2)9-6-4-5-7-15-9/h4-8H,3H2,1-2H3,(H2,13,18,20)(H2,14,19,21)/b16-8+,17-10+.
What are the key properties of 1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea?
1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea has a molecular weight of 323.45 g/mol, XLogP of 0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea is sourced from PubChem (CID 162740768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).