1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea

C6H12N6S2 — CID 10469806

IUPAC1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea
SMILESCNC(=S)N/N=C/C(C)=N/NC(N)=S
InChIInChI=1S/C6H12N6S2/c1-4(10-11-5(7)13)3-9-12-6(14)8-2/h3H,1-2H3,(H3,7,11,13)(H2,8,12,14)/b9-3+,10-4+
InChIKeySBZYWCQVPQMACY-LQIBPGRFSA-N
MW232.34 g/mol
LogP-0.72
Rot. Bonds3

About 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea

1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea (PubChem CID 10469806) has the molecular formula C6H12N6S2 and a molecular weight of 232.34 g/mol. Its IUPAC name is 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea
PubChem CID10469806
Molecular FormulaC6H12N6S2
Molecular Weight232.34 g/mol
Exact Mass232.06
IUPAC Name1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea
SMILESCNC(=S)N/N=C/C(C)=N/NC(N)=S
InChIInChI=1S/C6H12N6S2/c1-4(10-11-5(7)13)3-9-12-6(14)8-2/h3H,1-2H3,(H3,7,11,13)(H2,8,12,14)/b9-3+,10-4+
InChIKeySBZYWCQVPQMACY-LQIBPGRFSA-N
XLogP-0.72
TPSA86.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 5-0.72
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea?
The IUPAC name of 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea (CID 10469806) is 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea is CNC(=S)N/N=C/C(C)=N/NC(N)=S.
What is the InChIKey of 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea?
The InChIKey is SBZYWCQVPQMACY-LQIBPGRFSA-N. The full InChI is InChI=1S/C6H12N6S2/c1-4(10-11-5(7)13)3-9-12-6(14)8-2/h3H,1-2H3,(H3,7,11,13)(H2,8,12,14)/b9-3+,10-4+.
What are the key properties of 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea?
1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea has a molecular weight of 232.34 g/mol, XLogP of -0.72, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea is sourced from PubChem (CID 10469806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).