O-phenyl N-pyridin-3-ylcarbamothioate

C12H10N2OS — CID 125499505

IUPACO-phenyl N-pyridin-3-ylcarbamothioate
SMILESS=C(Nc1cccnc1)Oc1ccccc1
InChIInChI=1S/C12H10N2OS/c16-12(14-10-5-4-8-13-9-10)15-11-6-2-1-3-7-11/h1-9H,(H,14,16)
InChIKeyKKXMEMXGFQMSGX-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.86
Rot. Bonds2

About O-phenyl N-pyridin-3-ylcarbamothioate

O-phenyl N-pyridin-3-ylcarbamothioate (PubChem CID 125499505) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is O-phenyl N-pyridin-3-ylcarbamothioate.

Molecular Properties

Compound NameO-phenyl N-pyridin-3-ylcarbamothioate
PubChem CID125499505
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC NameO-phenyl N-pyridin-3-ylcarbamothioate
SMILESS=C(Nc1cccnc1)Oc1ccccc1
InChIInChI=1S/C12H10N2OS/c16-12(14-10-5-4-8-13-9-10)15-11-6-2-1-3-7-11/h1-9H,(H,14,16)
InChIKeyKKXMEMXGFQMSGX-UHFFFAOYSA-N
XLogP2.86
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyridin-3-ylthiourea
CID 2760515
molecular hydrogen;N-pyridin-3-ylethanethioamide
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1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea
CID 99866154
N-pyridin-3-ylbenzamide;dihydrochloride
CID 174671785
N-(3-methylbut-2-en-2-yl)pyridin-3-amine
CID 58929048
N-pyridin-3-ylcyclopentanecarbothioamide
CID 88634071
1-anilino-3-pyridin-3-ylurea
CID 47127655
1-(2-hydroxyethyl)-3-pyridin-3-ylthiourea
CID 21497182
1,1-diethyl-3-pyridin-3-ylthiourea
CID 60640914
(2S)-2-methoxy-2-phenyl-N-pyridin-3-ylacetamide
CID 51604927
1-[2-(hydroxymethyl)phenyl]-3-pyridin-3-ylthiourea
CID 718371
(2S)-2-hydroxy-2-phenyl-N-pyridin-3-ylacetamide
CID 118541599

Frequently Asked Questions

What is the IUPAC name of O-phenyl N-pyridin-3-ylcarbamothioate?
The IUPAC name of O-phenyl N-pyridin-3-ylcarbamothioate (CID 125499505) is O-phenyl N-pyridin-3-ylcarbamothioate.
What is the SMILES notation for O-phenyl N-pyridin-3-ylcarbamothioate?
The canonical SMILES for O-phenyl N-pyridin-3-ylcarbamothioate is S=C(Nc1cccnc1)Oc1ccccc1.
What is the InChIKey of O-phenyl N-pyridin-3-ylcarbamothioate?
The InChIKey is KKXMEMXGFQMSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c16-12(14-10-5-4-8-13-9-10)15-11-6-2-1-3-7-11/h1-9H,(H,14,16).
What are the key properties of O-phenyl N-pyridin-3-ylcarbamothioate?
O-phenyl N-pyridin-3-ylcarbamothioate has a molecular weight of 230.29 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl N-pyridin-3-ylcarbamothioate is sourced from PubChem (CID 125499505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).