2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate

C9H12N4O2S — CID 83205321

IUPAC2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate
SMILESNC(=O)OCCNc1cccc(C(N)=S)n1
InChIInChI=1S/C9H12N4O2S/c10-8(16)6-2-1-3-7(13-6)12-4-5-15-9(11)14/h1-3H,4-5H2,(H2,10,16)(H2,11,14)(H,12,13)
InChIKeyQMLNAVUPNMDSMA-UHFFFAOYSA-N
MW240.29 g/mol
LogP0.22
Rot. Bonds5

About 2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate

2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate (PubChem CID 83205321) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate.

Molecular Properties

Compound Name2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate
PubChem CID83205321
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate
SMILESNC(=O)OCCNc1cccc(C(N)=S)n1
InChIInChI=1S/C9H12N4O2S/c10-8(16)6-2-1-3-7(13-6)12-4-5-15-9(11)14/h1-3H,4-5H2,(H2,10,16)(H2,11,14)(H,12,13)
InChIKeyQMLNAVUPNMDSMA-UHFFFAOYSA-N
XLogP0.22
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-propan-2-yloxyethylamino)pyridine-2-carbothioamide
CID 104761801
2-[[6-(propylamino)-2-pyridinyl]amino]ethyl carbamate
CID 83214804
3-[2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83121797
6-(ethylamino)pyridine-2-carbothioamide
CID 64587628
6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide
CID 114136897
6-(3-methylsulfonylpropylamino)pyridine-2-carbothioamide
CID 64587863
6-(2-cyclopentylethylamino)pyridine-2-carbothioamide
CID 64588853
2-[(5,6-diamino-2-pyridinyl)amino]ethyl carbamate
CID 83201893
2-[(6-carbamothioyl-2-pyridinyl)amino]-N,N-diethylacetamide
CID 113406261
6-[3-(diethylamino)propylamino]pyridine-2-carbothioamide
CID 64588815
6-[2-[cyclopropyl(methyl)amino]ethylamino]pyridine-2-carbothioamide
CID 64594113
6-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbothioamide
CID 106036602

Frequently Asked Questions

What is the IUPAC name of 2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate?
The IUPAC name of 2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate (CID 83205321) is 2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate.
What is the SMILES notation for 2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate?
The canonical SMILES for 2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate is NC(=O)OCCNc1cccc(C(N)=S)n1.
What is the InChIKey of 2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate?
The InChIKey is QMLNAVUPNMDSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c10-8(16)6-2-1-3-7(13-6)12-4-5-15-9(11)14/h1-3H,4-5H2,(H2,10,16)(H2,11,14)(H,12,13).
What are the key properties of 2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate?
2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate has a molecular weight of 240.29 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl carbamate is sourced from PubChem (CID 83205321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).