1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea

C14H21N7S2 — CID 167361236

IUPAC1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea
SMILESCNC(=S)N/N=C(C)/C(CCc1ccncc1)=N/NC(=S)NC
InChIInChI=1S/C14H21N7S2/c1-10(18-20-13(22)15-2)12(19-21-14(23)16-3)5-4-11-6-8-17-9-7-11/h6-9H,4-5H2,1-3H3,(H2,15,20,22)(H2,16,21,23)/b18-10+,19-12+
InChIKeyKQRDEYBGDBEMOA-UBIAKTOFSA-N
MW351.51 g/mol
LogP0.93
Rot. Bonds6

About 1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea

1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea (PubChem CID 167361236) has the molecular formula C14H21N7S2 and a molecular weight of 351.51 g/mol. Its IUPAC name is 1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea
PubChem CID167361236
Molecular FormulaC14H21N7S2
Molecular Weight351.51 g/mol
Exact Mass351.13
IUPAC Name1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea
SMILESCNC(=S)N/N=C(C)/C(CCc1ccncc1)=N/NC(=S)NC
InChIInChI=1S/C14H21N7S2/c1-10(18-20-13(22)15-2)12(19-21-14(23)16-3)5-4-11-6-8-17-9-7-11/h6-9H,4-5H2,1-3H3,(H2,15,20,22)(H2,16,21,23)/b18-10+,19-12+
InChIKeyKQRDEYBGDBEMOA-UBIAKTOFSA-N
XLogP0.93
TPSA85.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-methyl-3-(2-pyridin-4-ylethyl)thiourea
CID 116507585
1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)octan-3-ylideneamino]thiourea
CID 6845540
1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 6399159
1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea
CID 167361317
1-methyl-3-(pyridin-4-ylmethyl)thiourea
CID 2725230
N-(4-pyridin-4-ylbutan-2-ylidene)hydroxylamine
CID 76539650
1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea
CID 91941313
1-methyl-3-(pyridin-4-ylmethylideneamino)thiourea
CID 4109336
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 46234716
1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea
CID 21441086
1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea
CID 177462498
acetic acid;3-pyridin-4-ylpropanoic acid
CID 71346900

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea (CID 167361236) is 1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea is CNC(=S)N/N=C(C)/C(CCc1ccncc1)=N/NC(=S)NC.
What is the InChIKey of 1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea?
The InChIKey is KQRDEYBGDBEMOA-UBIAKTOFSA-N. The full InChI is InChI=1S/C14H21N7S2/c1-10(18-20-13(22)15-2)12(19-21-14(23)16-3)5-4-11-6-8-17-9-7-11/h6-9H,4-5H2,1-3H3,(H2,15,20,22)(H2,16,21,23)/b18-10+,19-12+.
What are the key properties of 1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea?
1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea has a molecular weight of 351.51 g/mol, XLogP of 0.93, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea is sourced from PubChem (CID 167361236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).