[[2-(carbamothioylhydrazinylidene)-1,2-diphenylethylidene]amino]thiourea

C16H16N6S2 — CID 6611184

IUPAC[[2-(carbamothioylhydrazinylidene)-1,2-diphenylethylidene]amino]thiourea
SMILESNC(=S)NN=C(C(=NNC(N)=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16N6S2/c17-15(23)21-19-13(11-7-3-1-4-8-11)14(20-22-16(18)24)12-9-5-2-6-10-12/h1-10H,(H3,17,21,23)(H3,18,22,24)
InChIKeyVASHPLNGDUWESM-UHFFFAOYSA-N
MW356.48 g/mol
LogP1.46
Rot. Bonds5

About [[2-(carbamothioylhydrazinylidene)-1,2-diphenylethylidene]amino]thiourea

[[2-(carbamothioylhydrazinylidene)-1,2-diphenylethylidene]amino]thiourea (PubChem CID 6611184) has the molecular formula C16H16N6S2 and a molecular weight of 356.48 g/mol. Its IUPAC name is [[2-(carbamothioylhydrazinylidene)-1,2-diphenylethylidene]amino]thiourea.

Molecular Properties

Compound Name[[2-(carbamothioylhydrazinylidene)-1,2-diphenylethylidene]amino]thiourea
PubChem CID6611184
Molecular FormulaC16H16N6S2
Molecular Weight356.48 g/mol
Exact Mass356.09
IUPAC Name[[2-(carbamothioylhydrazinylidene)-1,2-diphenylethylidene]amino]thiourea
SMILESNC(=S)NN=C(C(=NNC(N)=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16N6S2/c17-15(23)21-19-13(11-7-3-1-4-8-11)14(20-22-16(18)24)12-9-5-2-6-10-12/h1-10H,(H3,17,21,23)(H3,18,22,24)
InChIKeyVASHPLNGDUWESM-UHFFFAOYSA-N
XLogP1.46
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [[2-(carbamothioylhydrazinylidene)-1,2-diphenylethylidene]amino]thiourea?
The IUPAC name of [[2-(carbamothioylhydrazinylidene)-1,2-diphenylethylidene]amino]thiourea (CID 6611184) is [[2-(carbamothioylhydrazinylidene)-1,2-diphenylethylidene]amino]thiourea.
What is the SMILES notation for [[2-(carbamothioylhydrazinylidene)-1,2-diphenylethylidene]amino]thiourea?
The canonical SMILES for [[2-(carbamothioylhydrazinylidene)-1,2-diphenylethylidene]amino]thiourea is NC(=S)NN=C(C(=NNC(N)=S)c1ccccc1)c1ccccc1.
What is the InChIKey of [[2-(carbamothioylhydrazinylidene)-1,2-diphenylethylidene]amino]thiourea?
The InChIKey is VASHPLNGDUWESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6S2/c17-15(23)21-19-13(11-7-3-1-4-8-11)14(20-22-16(18)24)12-9-5-2-6-10-12/h1-10H,(H3,17,21,23)(H3,18,22,24).
What are the key properties of [[2-(carbamothioylhydrazinylidene)-1,2-diphenylethylidene]amino]thiourea?
[[2-(carbamothioylhydrazinylidene)-1,2-diphenylethylidene]amino]thiourea has a molecular weight of 356.48 g/mol, XLogP of 1.46, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(carbamothioylhydrazinylidene)-1,2-diphenylethylidene]amino]thiourea is sourced from PubChem (CID 6611184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).