[[5-(2-carbamothioylhydrazinyl)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-yl]amino]thiourea

C7H16N8S3 — CID 139229024

IUPAC[[5-(2-carbamothioylhydrazinyl)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-yl]amino]thiourea
SMILESCN1C(=S)N(C)C(NNC(N)=S)C1NNC(N)=S
InChIInChI=1S/C7H16N8S3/c1-14-3(10-12-5(8)16)4(11-13-6(9)17)15(2)7(14)18/h3-4,10-11H,1-2H3,(H3,8,12,16)(H3,9,13,17)
InChIKeyMZHIRGZLUAOOTN-UHFFFAOYSA-N
MW308.46 g/mol
LogP-2.52
Rot. Bonds4

About [[5-(2-carbamothioylhydrazinyl)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-yl]amino]thiourea

[[5-(2-carbamothioylhydrazinyl)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-yl]amino]thiourea (PubChem CID 139229024) has the molecular formula C7H16N8S3 and a molecular weight of 308.46 g/mol. Its IUPAC name is [[5-(2-carbamothioylhydrazinyl)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-yl]amino]thiourea.

Molecular Properties

Compound Name[[5-(2-carbamothioylhydrazinyl)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-yl]amino]thiourea
PubChem CID139229024
Molecular FormulaC7H16N8S3
Molecular Weight308.46 g/mol
Exact Mass308.07
IUPAC Name[[5-(2-carbamothioylhydrazinyl)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-yl]amino]thiourea
SMILESCN1C(=S)N(C)C(NNC(N)=S)C1NNC(N)=S
InChIInChI=1S/C7H16N8S3/c1-14-3(10-12-5(8)16)4(11-13-6(9)17)15(2)7(14)18/h3-4,10-11H,1-2H3,(H3,8,12,16)(H3,9,13,17)
InChIKeyMZHIRGZLUAOOTN-UHFFFAOYSA-N
XLogP-2.52
TPSA106.64 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 5-2.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [[5-(2-carbamothioylhydrazinyl)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-yl]amino]thiourea?
The IUPAC name of [[5-(2-carbamothioylhydrazinyl)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-yl]amino]thiourea (CID 139229024) is [[5-(2-carbamothioylhydrazinyl)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-yl]amino]thiourea.
What is the SMILES notation for [[5-(2-carbamothioylhydrazinyl)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-yl]amino]thiourea?
The canonical SMILES for [[5-(2-carbamothioylhydrazinyl)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-yl]amino]thiourea is CN1C(=S)N(C)C(NNC(N)=S)C1NNC(N)=S.
What is the InChIKey of [[5-(2-carbamothioylhydrazinyl)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-yl]amino]thiourea?
The InChIKey is MZHIRGZLUAOOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N8S3/c1-14-3(10-12-5(8)16)4(11-13-6(9)17)15(2)7(14)18/h3-4,10-11H,1-2H3,(H3,8,12,16)(H3,9,13,17).
What are the key properties of [[5-(2-carbamothioylhydrazinyl)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-yl]amino]thiourea?
[[5-(2-carbamothioylhydrazinyl)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-yl]amino]thiourea has a molecular weight of 308.46 g/mol, XLogP of -2.52, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(2-carbamothioylhydrazinyl)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-yl]amino]thiourea is sourced from PubChem (CID 139229024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).