[(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea

C16H16N6S2 — CID 134152040

IUPAC[(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(-c2ccc(/C=N/NC(N)=S)cc2)cc1
InChIInChI=1S/C16H16N6S2/c17-15(23)21-19-9-11-1-5-13(6-2-11)14-7-3-12(4-8-14)10-20-22-16(18)24/h1-10H,(H3,17,21,23)(H3,18,22,24)/b19-9+,20-10+
InChIKeyJOSVBDQCEISIEB-LQGKIZFRSA-N
MW356.48 g/mol
LogP1.69
Rot. Bonds5

About [(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea

[(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea (PubChem CID 134152040) has the molecular formula C16H16N6S2 and a molecular weight of 356.48 g/mol. Its IUPAC name is [(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea
PubChem CID134152040
Molecular FormulaC16H16N6S2
Molecular Weight356.48 g/mol
Exact Mass356.09
IUPAC Name[(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(-c2ccc(/C=N/NC(N)=S)cc2)cc1
InChIInChI=1S/C16H16N6S2/c17-15(23)21-19-9-11-1-5-13(6-2-11)14-7-3-12(4-8-14)10-20-22-16(18)24/h1-10H,(H3,17,21,23)(H3,18,22,24)/b19-9+,20-10+
InChIKeyJOSVBDQCEISIEB-LQGKIZFRSA-N
XLogP1.69
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 ≤ 51.69
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 [(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea (CID 134152040) is [(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(-c2ccc(/C=N/NC(N)=S)cc2)cc1.
What is the InChIKey of [(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea?
The InChIKey is JOSVBDQCEISIEB-LQGKIZFRSA-N. The full InChI is InChI=1S/C16H16N6S2/c17-15(23)21-19-9-11-1-5-13(6-2-11)14-7-3-12(4-8-14)10-20-22-16(18)24/h1-10H,(H3,17,21,23)(H3,18,22,24)/b19-9+,20-10+.
What are the key properties of [(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea?
[(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea has a molecular weight of 356.48 g/mol, XLogP of 1.69, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 134152040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).