1-[(5-isocyano-3-propan-2-ylsulfonyl-2-pyridinyl)amino]-3-methylurea

C11H15N5O3S — CID 54352576

IUPAC1-[(5-isocyano-3-propan-2-ylsulfonyl-2-pyridinyl)amino]-3-methylurea
SMILES[C-]#[N+]c1cnc(NNC(=O)NC)c(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C11H15N5O3S/c1-7(2)20(18,19)9-5-8(12-3)6-14-10(9)15-16-11(17)13-4/h5-7H,1-2,4H3,(H,14,15)(H2,13,16,17)
InChIKeyHQTWIDKDRILXIX-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.07
Rot. Bonds4

About 1-[(5-isocyano-3-propan-2-ylsulfonyl-2-pyridinyl)amino]-3-methylurea

1-[(5-isocyano-3-propan-2-ylsulfonyl-2-pyridinyl)amino]-3-methylurea (PubChem CID 54352576) has the molecular formula C11H15N5O3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-[(5-isocyano-3-propan-2-ylsulfonyl-2-pyridinyl)amino]-3-methylurea.

Molecular Properties

Compound Name1-[(5-isocyano-3-propan-2-ylsulfonyl-2-pyridinyl)amino]-3-methylurea
PubChem CID54352576
Molecular FormulaC11H15N5O3S
Molecular Weight297.34 g/mol
Exact Mass297.09
IUPAC Name1-[(5-isocyano-3-propan-2-ylsulfonyl-2-pyridinyl)amino]-3-methylurea
SMILES[C-]#[N+]c1cnc(NNC(=O)NC)c(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C11H15N5O3S/c1-7(2)20(18,19)9-5-8(12-3)6-14-10(9)15-16-11(17)13-4/h5-7H,1-2,4H3,(H,14,15)(H2,13,16,17)
InChIKeyHQTWIDKDRILXIX-UHFFFAOYSA-N
XLogP1.07
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-Ethylsulfonyl-5-(methylamino)pyridin-2-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685470
2-[3-Ethylsulfonyl-5-(methylamino)pyridin-2-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685609
1-Ethyl-3-[(6-methyl-4-methylsulfonyl-2-pyridinyl)amino]urea
CID 18716841
1-Methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea
CID 18716932
5-(Methylsulfonyl)pyridine-2,3-diamine
CID 21530431
2-Hydrazinyl-3-(methylsulfonyl)pyridine
CID 55281997
2-N-[2-(dimethylamino)ethyl]-5-propan-2-ylsulfonylpyridine-2,3-diamine
CID 90944152
5-Butan-2-ylsulfonylpyridine-2,3-diamine
CID 148096011
N-(2-amino-5-methylsulfonyl-3-pyridinyl)-2-iodoacetamide
CID 149149482
N-(6-amino-5-ethylsulfonyl-3-pyridinyl)-N-methylacetamide
CID 162442564
1-[[5-(Diethylsulfamoyl)-2-pyridinyl]amino]-3-pyridin-3-ylurea
CID 18104092
2-[(3-amino-4-pyridinyl)sulfanyl]-N'-pyridin-2-ylacetohydrazide
CID 43299669

Frequently Asked Questions

What is the IUPAC name of 1-[(5-isocyano-3-propan-2-ylsulfonyl-2-pyridinyl)amino]-3-methylurea?
The IUPAC name of 1-[(5-isocyano-3-propan-2-ylsulfonyl-2-pyridinyl)amino]-3-methylurea (CID 54352576) is 1-[(5-isocyano-3-propan-2-ylsulfonyl-2-pyridinyl)amino]-3-methylurea.
What is the SMILES notation for 1-[(5-isocyano-3-propan-2-ylsulfonyl-2-pyridinyl)amino]-3-methylurea?
The canonical SMILES for 1-[(5-isocyano-3-propan-2-ylsulfonyl-2-pyridinyl)amino]-3-methylurea is [C-]#[N+]c1cnc(NNC(=O)NC)c(S(=O)(=O)C(C)C)c1.
What is the InChIKey of 1-[(5-isocyano-3-propan-2-ylsulfonyl-2-pyridinyl)amino]-3-methylurea?
The InChIKey is HQTWIDKDRILXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3S/c1-7(2)20(18,19)9-5-8(12-3)6-14-10(9)15-16-11(17)13-4/h5-7H,1-2,4H3,(H,14,15)(H2,13,16,17).
What are the key properties of 1-[(5-isocyano-3-propan-2-ylsulfonyl-2-pyridinyl)amino]-3-methylurea?
1-[(5-isocyano-3-propan-2-ylsulfonyl-2-pyridinyl)amino]-3-methylurea has a molecular weight of 297.34 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-isocyano-3-propan-2-ylsulfonyl-2-pyridinyl)amino]-3-methylurea is sourced from PubChem (CID 54352576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).