N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

C16H21N3O2S — CID 99701118

IUPACN-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCC[C@@H](C)[C@@H](O)CNC(=O)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H21N3O2S/c1-3-11(2)14(20)10-17-15(21)13-9-18-16(22)19(13)12-7-5-4-6-8-12/h4-9,11,14,20H,3,10H2,1-2H3,(H,17,21)(H,18,22)/t11-,14+/m1/s1
InChIKeyFWIMTPHKEDTLSS-RISCZKNCSA-N
MW319.43 g/mol
LogP2.67
Rot. Bonds6

About N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 99701118) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID99701118
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCC[C@@H](C)[C@@H](O)CNC(=O)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H21N3O2S/c1-3-11(2)14(20)10-17-15(21)13-9-18-16(22)19(13)12-7-5-4-6-8-12/h4-9,11,14,20H,3,10H2,1-2H3,(H,17,21)(H,18,22)/t11-,14+/m1/s1
InChIKeyFWIMTPHKEDTLSS-RISCZKNCSA-N
XLogP2.67
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 30710024
N-[[2-(methoxymethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 32604397
N-(1-cyclopropylethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 71901610
N-[(2-ethoxy-3-pyridinyl)methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 38538666
N-[(3-methylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 32988332
N-[1-(2-bromophenyl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24544737
N-(2-hydroxy-3-methylpentyl)-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 71917281
N-[(2S,3R)-2-hydroxy-3-methylpentyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 97095637
3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24551430
3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 7063948
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 27781619
N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 17471136

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 99701118) is N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is CC[C@@H](C)[C@@H](O)CNC(=O)c1c[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is FWIMTPHKEDTLSS-RISCZKNCSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-11(2)14(20)10-17-15(21)13-9-18-16(22)19(13)12-7-5-4-6-8-12/h4-9,11,14,20H,3,10H2,1-2H3,(H,17,21)(H,18,22)/t11-,14+/m1/s1.
What are the key properties of N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 99701118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).