[(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane

C7H16N6S2 — CID 172974668

IUPAC[(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane
SMILESCCC.NC(=S)N/N=C/C=N/NC(N)=S
InChIInChI=1S/C4H8N6S2.C3H8/c5-3(11)9-7-1-2-8-10-4(6)12;1-3-2/h1-2H,(H3,5,9,11)(H3,6,10,12);3H2,1-2H3/b7-1+,8-2+;
InChIKeyFQKFTMBXHJCDOL-SFEXJBTNSA-N
MW248.38 g/mol
LogP0.04
Rot. Bonds3

About [(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane

[(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane (PubChem CID 172974668) has the molecular formula C7H16N6S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is [(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane.

Molecular Properties

Compound Name[(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane
PubChem CID172974668
Molecular FormulaC7H16N6S2
Molecular Weight248.38 g/mol
Exact Mass248.09
IUPAC Name[(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane
SMILESCCC.NC(=S)N/N=C/C=N/NC(N)=S
InChIInChI=1S/C4H8N6S2.C3H8/c5-3(11)9-7-1-2-8-10-4(6)12;1-3-2/h1-2H,(H3,5,9,11)(H3,6,10,12);3H2,1-2H3/b7-1+,8-2+;
InChIKeyFQKFTMBXHJCDOL-SFEXJBTNSA-N
XLogP0.04
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 50.04
H-Bond Donors ≤ 54
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

[(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea
CID 92531930
[(E)-[(1E)-1-(carbamothioylhydrazinylidene)pentan-2-ylidene]amino]thiourea
CID 23266274
(2,3,3-triethylpentylideneamino)thiourea
CID 121266890
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(Z)-2,2-dichloroethylideneamino]thiourea
CID 6044632
1-methyl-3-[(Z)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]thiourea
CID 6182895
1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]thiourea
CID 24951716
copper;1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)ethylideneamino]thiourea
CID 72672069
ethyl 2-[(carbamothioylhydrazinylidene)methyl]hexanoate
CID 3927458
[(Z)-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]amino]thiourea
CID 93084415
[(4-butan-2-ylphenyl)methylideneamino]thiourea
CID 85334909
[3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea
CID 57221575

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane?
The IUPAC name of [(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane (CID 172974668) is [(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane.
What is the SMILES notation for [(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane?
The canonical SMILES for [(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane is CCC.NC(=S)N/N=C/C=N/NC(N)=S.
What is the InChIKey of [(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane?
The InChIKey is FQKFTMBXHJCDOL-SFEXJBTNSA-N. The full InChI is InChI=1S/C4H8N6S2.C3H8/c5-3(11)9-7-1-2-8-10-4(6)12;1-3-2/h1-2H,(H3,5,9,11)(H3,6,10,12);3H2,1-2H3/b7-1+,8-2+;.
What are the key properties of [(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane?
[(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane has a molecular weight of 248.38 g/mol, XLogP of 0.04, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane is sourced from PubChem (CID 172974668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).