1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea

C16H21N5O2S2 — CID 110189538

IUPAC1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea
SMILESCSCCc1nc(SCC(=O)NNC(=O)Nc2ccccc2)[nH]c1C
InChIInChI=1S/C16H21N5O2S2/c1-11-13(8-9-24-2)19-16(17-11)25-10-14(22)20-21-15(23)18-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,17,19)(H,20,22)(H2,18,21,23)
InChIKeyREQMKRHKHFMBLM-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.57
Rot. Bonds7

About 1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea

1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea (PubChem CID 110189538) has the molecular formula C16H21N5O2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea.

Molecular Properties

Compound Name1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea
PubChem CID110189538
Molecular FormulaC16H21N5O2S2
Molecular Weight379.51 g/mol
Exact Mass379.11
IUPAC Name1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea
SMILESCSCCc1nc(SCC(=O)NNC(=O)Nc2ccccc2)[nH]c1C
InChIInChI=1S/C16H21N5O2S2/c1-11-13(8-9-24-2)19-16(17-11)25-10-14(22)20-21-15(23)18-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,17,19)(H,20,22)(H2,18,21,23)
InChIKeyREQMKRHKHFMBLM-UHFFFAOYSA-N
XLogP2.57
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]ethanone
CID 5306426
N-(4-acetylphenyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 17017890
2-[(4-butyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 5305859
N-(4-acetamidophenyl)-2-[(5-methyl-4-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 17138635
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 40524641
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7250950
N-(2-cyanophenyl)-2-[[5-methyl-4-(2-methylpropyl)-1H-imidazol-2-yl]sulfanyl]acetamide
CID 5301896
3-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 30150069
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 136684700
1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea
CID 3647540
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42982161
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-cyclopropylacetamide
CID 7250927

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea?
The IUPAC name of 1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea (CID 110189538) is 1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea.
What is the SMILES notation for 1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea?
The canonical SMILES for 1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea is CSCCc1nc(SCC(=O)NNC(=O)Nc2ccccc2)[nH]c1C.
What is the InChIKey of 1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea?
The InChIKey is REQMKRHKHFMBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S2/c1-11-13(8-9-24-2)19-16(17-11)25-10-14(22)20-21-15(23)18-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,17,19)(H,20,22)(H2,18,21,23).
What are the key properties of 1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea?
1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea has a molecular weight of 379.51 g/mol, XLogP of 2.57, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[5-methyl-4-(2-methylsulfanylethyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-3-phenylurea is sourced from PubChem (CID 110189538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).