1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea

C9H16N6OS2 — CID 177462498

IUPAC1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea
SMILESCNC(=S)N/N=C(\C)C(=O)/C(C)=N/NC(=S)NC
InChIInChI=1S/C9H16N6OS2/c1-5(12-14-8(17)10-3)7(16)6(2)13-15-9(18)11-4/h1-4H3,(H2,10,14,17)(H2,11,15,18)/b12-5+,13-6+
InChIKeyXJMQJOJHSRGVLJ-BYDSPXIWSA-N
MW288.40 g/mol
LogP-0.50
Rot. Bonds4

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

1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea (PubChem CID 177462498) has the molecular formula C9H16N6OS2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea
PubChem CID177462498
Molecular FormulaC9H16N6OS2
Molecular Weight288.40 g/mol
Exact Mass288.08
IUPAC Name1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea
SMILESCNC(=S)N/N=C(\C)C(=O)/C(C)=N/NC(=S)NC
InChIInChI=1S/C9H16N6OS2/c1-5(12-14-8(17)10-3)7(16)6(2)13-15-9(18)11-4/h1-4H3,(H2,10,14,17)(H2,11,15,18)/b12-5+,13-6+
InChIKeyXJMQJOJHSRGVLJ-BYDSPXIWSA-N
XLogP-0.50
TPSA89.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 5-0.50
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-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 6399159
2-(methylcarbamothioylhydrazinylidene)propanoic acid
CID 5000662
[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium
CID 172957953
O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate
CID 146412124
1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea
CID 58238437
1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)octan-3-ylideneamino]thiourea
CID 6845540
1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 75180990
2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid
CID 123524907
1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
CID 142539455
potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate
CID 58544823
2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid
CID 58544828
copper(1+);1-methyl-3-[1-(methylcarbamothioylhydrazinylidene)propan-2-ylideneamino]thiourea
CID 87570295

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea (CID 177462498) is 1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea is CNC(=S)N/N=C(\C)C(=O)/C(C)=N/NC(=S)NC.
What is the InChIKey of 1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea?
The InChIKey is XJMQJOJHSRGVLJ-BYDSPXIWSA-N. The full InChI is InChI=1S/C9H16N6OS2/c1-5(12-14-8(17)10-3)7(16)6(2)13-15-9(18)11-4/h1-4H3,(H2,10,14,17)(H2,11,15,18)/b12-5+,13-6+.
What are the key properties of 1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea?
1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea has a molecular weight of 288.40 g/mol, XLogP of -0.50, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea is sourced from PubChem (CID 177462498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).