3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea

C11H17N5OS — CID 83120944

IUPAC3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1ccc(C(N)=S)cn1
InChIInChI=1S/C11H17N5OS/c1-16(2)11(17)14-6-5-13-9-4-3-8(7-15-9)10(12)18/h3-4,7H,5-6H2,1-2H3,(H2,12,18)(H,13,15)(H,14,17)
InChIKeyQZNFBOLSXDBKIH-UHFFFAOYSA-N
MW267.36 g/mol
LogP0.40
Rot. Bonds5

About 3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea

3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea (PubChem CID 83120944) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
PubChem CID83120944
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1ccc(C(N)=S)cn1
InChIInChI=1S/C11H17N5OS/c1-16(2)11(17)14-6-5-13-9-4-3-8(7-15-9)10(12)18/h3-4,7H,5-6H2,1-2H3,(H2,12,18)(H,13,15)(H,14,17)
InChIKeyQZNFBOLSXDBKIH-UHFFFAOYSA-N
XLogP0.40
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(5-carbamothioyl-2-pyridinyl)amino]-N-propylacetamide
CID 43567540
3-[2-[(6-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83121797
3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83121325
2-[(5-carbamothioyl-2-pyridinyl)amino]-N,N-diethylacetamide
CID 113406260
6-[2-(2-amino-2-oxoethoxy)ethylamino]-N,N-dimethylpyridine-3-carboxamide
CID 106239261
3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea
CID 79154856
3-[2-[(6-amino-3-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83116884
6-(6-hydroxyhexylamino)-N,N-dimethylpyridine-3-carboxamide
CID 103918113
N,N-dimethyl-6-(5,5,5-trifluoropentylamino)pyridine-3-carboxamide
CID 115486588
6-[2-(propan-2-ylamino)ethylamino]pyridine-3-carboxamide
CID 62663227
6-[(4-methylphenyl)methylamino]pyridine-3-carbothioamide
CID 24695549
6-(3-phenoxypropylamino)pyridine-3-carbothioamide
CID 62380787

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea (CID 83120944) is 3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNc1ccc(C(N)=S)cn1.
What is the InChIKey of 3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is QZNFBOLSXDBKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-16(2)11(17)14-6-5-13-9-4-3-8(7-15-9)10(12)18/h3-4,7H,5-6H2,1-2H3,(H2,12,18)(H,13,15)(H,14,17).
What are the key properties of 3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 267.36 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83120944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).