3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea

C19H31N7S2 — CID 5465930

IUPAC3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea
SMILESCCN(CC)C(=S)N/N=C(/C)c1cccc(/C(C)=N/NC(=S)N(CC)CC)n1
InChIInChI=1S/C19H31N7S2/c1-7-25(8-2)18(27)23-21-14(5)16-12-11-13-17(20-16)15(6)22-24-19(28)26(9-3)10-4/h11-13H,7-10H2,1-6H3,(H,23,27)(H,24,28)/b21-14-,22-15+
InChIKeyRMEASDWHURFFJN-BILXGNRESA-N
MW421.64 g/mol
LogP2.96
Rot. Bonds8

About 3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea

3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea (PubChem CID 5465930) has the molecular formula C19H31N7S2 and a molecular weight of 421.64 g/mol. Its IUPAC name is 3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea.

Molecular Properties

Compound Name3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea
PubChem CID5465930
Molecular FormulaC19H31N7S2
Molecular Weight421.64 g/mol
Exact Mass421.21
IUPAC Name3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea
SMILESCCN(CC)C(=S)N/N=C(/C)c1cccc(/C(C)=N/NC(=S)N(CC)CC)n1
InChIInChI=1S/C19H31N7S2/c1-7-25(8-2)18(27)23-21-14(5)16-12-11-13-17(20-16)15(6)22-24-19(28)26(9-3)10-4/h11-13H,7-10H2,1-6H3,(H,23,27)(H,24,28)/b21-14-,22-15+
InChIKeyRMEASDWHURFFJN-BILXGNRESA-N
XLogP2.96
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.64
LogP ≤ 52.96
H-Bond Donors ≤ 52
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

[1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
CID 3940512
2-N,6-N-bis(diethylcarbamothioyl)pyridine-2,6-dicarboxamide
CID 132595682
N-[(E)-1-[6-[(E)-C-methyl-N-(propanoylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]propanamide;dihydrochloride
CID 172954645
1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
CID 3005049
3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea
CID 158465057
dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3005727
1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
CID 162344959
gallium 3-[(Z)-[1-[6-[(Z)-C-acetyl-N-(dimethylcarbamothioylamino)carbonimidoyl]-2-pyridinyl]-2-oxopropylidene]amino]-1,1-dimethylthiourea
CID 71492936
3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea
CID 160778161
bromocopper(1+);1,1-dimethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50919901
4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide
CID 15787905
N-[(E)-1-(6-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide
CID 122463126

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea?
The IUPAC name of 3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea (CID 5465930) is 3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea.
What is the SMILES notation for 3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea?
The canonical SMILES for 3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea is CCN(CC)C(=S)N/N=C(/C)c1cccc(/C(C)=N/NC(=S)N(CC)CC)n1.
What is the InChIKey of 3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea?
The InChIKey is RMEASDWHURFFJN-BILXGNRESA-N. The full InChI is InChI=1S/C19H31N7S2/c1-7-25(8-2)18(27)23-21-14(5)16-12-11-13-17(20-16)15(6)22-24-19(28)26(9-3)10-4/h11-13H,7-10H2,1-6H3,(H,23,27)(H,24,28)/b21-14-,22-15+.
What are the key properties of 3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea?
3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea has a molecular weight of 421.64 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea is sourced from PubChem (CID 5465930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).