1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea

C8H16N6S2 — CID 10616034

IUPAC1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
SMILESCNC(=S)N/N=C(C)/C=N/NC(=S)N(C)C
InChIInChI=1S/C8H16N6S2/c1-6(11-12-7(15)9-2)5-10-13-8(16)14(3)4/h5H,1-4H3,(H,13,16)(H2,9,12,15)/b10-5+,11-6+
InChIKeyOFOZECQUKKWBDK-YOYBCKCWSA-N
MW260.39 g/mol
LogP-0.12
Rot. Bonds3

About 1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea

1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea (PubChem CID 10616034) has the molecular formula C8H16N6S2 and a molecular weight of 260.39 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
PubChem CID10616034
Molecular FormulaC8H16N6S2
Molecular Weight260.39 g/mol
Exact Mass260.09
IUPAC Name1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
SMILESCNC(=S)N/N=C(C)/C=N/NC(=S)N(C)C
InChIInChI=1S/C8H16N6S2/c1-6(11-12-7(15)9-2)5-10-13-8(16)14(3)4/h5H,1-4H3,(H,13,16)(H2,9,12,15)/b10-5+,11-6+
InChIKeyOFOZECQUKKWBDK-YOYBCKCWSA-N
XLogP-0.12
TPSA64.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea?
The IUPAC name of 1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea (CID 10616034) is 1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea.
What is the SMILES notation for 1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea?
The canonical SMILES for 1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea is CNC(=S)N/N=C(C)/C=N/NC(=S)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea?
The InChIKey is OFOZECQUKKWBDK-YOYBCKCWSA-N. The full InChI is InChI=1S/C8H16N6S2/c1-6(11-12-7(15)9-2)5-10-13-8(16)14(3)4/h5H,1-4H3,(H,13,16)(H2,9,12,15)/b10-5+,11-6+.
What are the key properties of 1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea?
1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea has a molecular weight of 260.39 g/mol, XLogP of -0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea is sourced from PubChem (CID 10616034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).