(6-chloro-2-pyridinyl)thiourea

C6H6ClN3S — CID 98001126

IUPAC(6-chloro-2-pyridinyl)thiourea
SMILESNC(=S)Nc1cccc(Cl)n1
InChIInChI=1S/C6H6ClN3S/c7-4-2-1-3-5(9-4)10-6(8)11/h1-3H,(H3,8,9,10,11)
InChIKeyFXAVGDZZGZAWGV-UHFFFAOYSA-N
MW187.66 g/mol
LogP1.39
Rot. Bonds1

About (6-chloro-2-pyridinyl)thiourea

(6-chloro-2-pyridinyl)thiourea (PubChem CID 98001126) has the molecular formula C6H6ClN3S and a molecular weight of 187.66 g/mol. Its IUPAC name is (6-chloro-2-pyridinyl)thiourea.

Molecular Properties

Compound Name(6-chloro-2-pyridinyl)thiourea
PubChem CID98001126
Molecular FormulaC6H6ClN3S
Molecular Weight187.66 g/mol
Exact Mass187.00
IUPAC Name(6-chloro-2-pyridinyl)thiourea
SMILESNC(=S)Nc1cccc(Cl)n1
InChIInChI=1S/C6H6ClN3S/c7-4-2-1-3-5(9-4)10-6(8)11/h1-3H,(H3,8,9,10,11)
InChIKeyFXAVGDZZGZAWGV-UHFFFAOYSA-N
XLogP1.39
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.66
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-pyridinyl)thiourea?
The IUPAC name of (6-chloro-2-pyridinyl)thiourea (CID 98001126) is (6-chloro-2-pyridinyl)thiourea.
What is the SMILES notation for (6-chloro-2-pyridinyl)thiourea?
The canonical SMILES for (6-chloro-2-pyridinyl)thiourea is NC(=S)Nc1cccc(Cl)n1.
What is the InChIKey of (6-chloro-2-pyridinyl)thiourea?
The InChIKey is FXAVGDZZGZAWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3S/c7-4-2-1-3-5(9-4)10-6(8)11/h1-3H,(H3,8,9,10,11).
What are the key properties of (6-chloro-2-pyridinyl)thiourea?
(6-chloro-2-pyridinyl)thiourea has a molecular weight of 187.66 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-pyridinyl)thiourea is sourced from PubChem (CID 98001126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).