3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide

C22H24N4OS — CID 24551430

IUPAC3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESO=C(NCc1ccccc1CN1CCCC1)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C22H24N4OS/c27-21(20-15-24-22(28)26(20)19-10-2-1-3-11-19)23-14-17-8-4-5-9-18(17)16-25-12-6-7-13-25/h1-5,8-11,15H,6-7,12-14,16H2,(H,23,27)(H,24,28)
InChIKeyNSZWMVIDOMQDQI-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.06
Rot. Bonds6

About 3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide

3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 24551430) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID24551430
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESO=C(NCc1ccccc1CN1CCCC1)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C22H24N4OS/c27-21(20-15-24-22(28)26(20)19-10-2-1-3-11-19)23-14-17-8-4-5-9-18(17)16-25-12-6-7-13-25/h1-5,8-11,15H,6-7,12-14,16H2,(H,23,27)(H,24,28)
InChIKeyNSZWMVIDOMQDQI-UHFFFAOYSA-N
XLogP4.06
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 17481881
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24549422
N-[[2-(methoxymethyl)phenyl]methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 32604397
N-[(2-ethoxy-3-pyridinyl)methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 38538666
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]naphthalene-1-carboxamide
CID 31644651
N-[(3-methylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 32988332
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 18119049
N-[2-(cyclohexen-1-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 27666504
N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 102560806
N-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 30710024
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-4-pyrazol-1-ylbenzamide
CID 9069207
N-[(2R,3R)-2-hydroxy-3-methylpentyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 99701118

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of 3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 24551430) is 3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for 3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for 3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide is O=C(NCc1ccccc1CN1CCCC1)c1c[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is NSZWMVIDOMQDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c27-21(20-15-24-22(28)26(20)19-10-2-1-3-11-19)23-14-17-8-4-5-9-18(17)16-25-12-6-7-13-25/h1-5,8-11,15H,6-7,12-14,16H2,(H,23,27)(H,24,28).
What are the key properties of 3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 392.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 24551430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).