lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate

C16H23LiN4O4S — CID 173249221

IUPAClithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate
SMILESCc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1.O.[H-].[Li+]
InChIInChI=1S/C16H20N4O3S.Li.H2O.H/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13;;;/h4-11H,1-3H3,(H,17,19)(H2,18,20,21);;1H2;/q;+1;;-1
InChIKeyNBMJVIWOCVDOGM-UHFFFAOYSA-N
MW374.39 g/mol
LogP-1.18
Rot. Bonds5

About lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate

lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate (PubChem CID 173249221) has the molecular formula C16H23LiN4O4S and a molecular weight of 374.39 g/mol. Its IUPAC name is lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate.

Molecular Properties

Compound Namelithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate
PubChem CID173249221
Molecular FormulaC16H23LiN4O4S
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Namelithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate
SMILESCc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1.O.[H-].[Li+]
InChIInChI=1S/C16H20N4O3S.Li.H2O.H/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13;;;/h4-11H,1-3H3,(H,17,19)(H2,18,20,21);;1H2;/q;+1;;-1
InChIKeyNBMJVIWOCVDOGM-UHFFFAOYSA-N
XLogP-1.18
TPSA131.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium
CID 163731126
1-benzhydryl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea
CID 12655483
1-[[4-(3-chloro-4-hydroxyanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea
CID 172970649
N-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 129252573
calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide
CID 74821404
1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride
CID 172970621
1-[(4-methyl-3-pyridinyl)sulfonyl]-3-propan-2-ylurea
CID 91248865
4-(3-methylanilino)pyridine-3-carboxamide
CID 69304920
ethyl N-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]carbamate
CID 1214468
1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea
CID 91110800
N-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]benzamide
CID 3043795
tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide
CID 163861689

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate?
The IUPAC name of lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate (CID 173249221) is lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate.
What is the SMILES notation for lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate?
The canonical SMILES for lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate is Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1.O.[H-].[Li+].
What is the InChIKey of lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate?
The InChIKey is NBMJVIWOCVDOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S.Li.H2O.H/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13;;;/h4-11H,1-3H3,(H,17,19)(H2,18,20,21);;1H2;/q;+1;;-1.
What are the key properties of lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate?
lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate has a molecular weight of 374.39 g/mol, XLogP of -1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate is sourced from PubChem (CID 173249221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).