[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethylideneamino]thiourea

C10H10ClN7S — CID 2825360

IUPAC[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethylideneamino]thiourea
SMILESNC(=S)NN=CCc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClN7S/c11-7-1-3-8(4-2-7)18-9(14-16-17-18)5-6-13-15-10(12)19/h1-4,6H,5H2,(H3,12,15,19)
InChIKeyHSMFLMZHXLMQJD-UHFFFAOYSA-N
MW295.76 g/mol
LogP0.68
Rot. Bonds4

About [2-[1-(4-chlorophenyl)tetrazol-5-yl]ethylideneamino]thiourea

[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethylideneamino]thiourea (PubChem CID 2825360) has the molecular formula C10H10ClN7S and a molecular weight of 295.76 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)tetrazol-5-yl]ethylideneamino]thiourea.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethylideneamino]thiourea
PubChem CID2825360
Molecular FormulaC10H10ClN7S
Molecular Weight295.76 g/mol
Exact Mass295.04
IUPAC Name[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethylideneamino]thiourea
SMILESNC(=S)NN=CCc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClN7S/c11-7-1-3-8(4-2-7)18-9(14-16-17-18)5-6-13-15-10(12)19/h1-4,6H,5H2,(H3,12,15,19)
InChIKeyHSMFLMZHXLMQJD-UHFFFAOYSA-N
XLogP0.68
TPSA94.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.76
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [2-[1-(4-chlorophenyl)tetrazol-5-yl]ethylideneamino]thiourea?
The IUPAC name of [2-[1-(4-chlorophenyl)tetrazol-5-yl]ethylideneamino]thiourea (CID 2825360) is [2-[1-(4-chlorophenyl)tetrazol-5-yl]ethylideneamino]thiourea.
What is the SMILES notation for [2-[1-(4-chlorophenyl)tetrazol-5-yl]ethylideneamino]thiourea?
The canonical SMILES for [2-[1-(4-chlorophenyl)tetrazol-5-yl]ethylideneamino]thiourea is NC(=S)NN=CCc1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of [2-[1-(4-chlorophenyl)tetrazol-5-yl]ethylideneamino]thiourea?
The InChIKey is HSMFLMZHXLMQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN7S/c11-7-1-3-8(4-2-7)18-9(14-16-17-18)5-6-13-15-10(12)19/h1-4,6H,5H2,(H3,12,15,19).
What are the key properties of [2-[1-(4-chlorophenyl)tetrazol-5-yl]ethylideneamino]thiourea?
[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethylideneamino]thiourea has a molecular weight of 295.76 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)tetrazol-5-yl]ethylideneamino]thiourea is sourced from PubChem (CID 2825360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).