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

C10H12N6S2 — CID 3781603

IUPAC[[4-[(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C10H12N6S2/c11-9(17)15-13-5-7-1-2-8(4-3-7)6-14-16-10(12)18/h1-6H,(H3,11,15,17)(H3,12,16,18)
InChIKeyVTZWNSAFVYMODF-UHFFFAOYSA-N
MW280.38 g/mol
LogP0.02
Rot. Bonds4

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

[[4-[(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea (PubChem CID 3781603) has the molecular formula C10H12N6S2 and a molecular weight of 280.38 g/mol. Its IUPAC name is [[4-[(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
PubChem CID3781603
Molecular FormulaC10H12N6S2
Molecular Weight280.38 g/mol
Exact Mass280.06
IUPAC Name[[4-[(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C10H12N6S2/c11-9(17)15-13-5-7-1-2-8(4-3-7)6-14-16-10(12)18/h1-6H,(H3,11,15,17)(H3,12,16,18)
InChIKeyVTZWNSAFVYMODF-UHFFFAOYSA-N
XLogP0.02
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 50.02
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 [[4-[(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea (CID 3781603) is [[4-[(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(C=NNC(N)=S)cc1.
What is the InChIKey of [[4-[(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea?
The InChIKey is VTZWNSAFVYMODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6S2/c11-9(17)15-13-5-7-1-2-8(4-3-7)6-14-16-10(12)18/h1-6H,(H3,11,15,17)(H3,12,16,18).
What are the key properties of [[4-[(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea?
[[4-[(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea has a molecular weight of 280.38 g/mol, XLogP of 0.02, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 3781603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).