1-[[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-cyclopentylthiourea

C18H25N3O3S2 — CID 8622261

IUPAC1-[[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-cyclopentylthiourea
SMILESCOc1ccc(C(C)=O)cc1CSCC(=O)NNC(=S)NC1CCCC1
InChIInChI=1S/C18H25N3O3S2/c1-12(22)13-7-8-16(24-2)14(9-13)10-26-11-17(23)20-21-18(25)19-15-5-3-4-6-15/h7-9,15H,3-6,10-11H2,1-2H3,(H,20,23)(H2,19,21,25)
InChIKeySCTXCBKCTUAARD-UHFFFAOYSA-N
MW395.55 g/mol
LogP2.57
Rot. Bonds7

About 1-[[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-cyclopentylthiourea

1-[[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-cyclopentylthiourea (PubChem CID 8622261) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-[[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-[[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-cyclopentylthiourea
PubChem CID8622261
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC Name1-[[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-cyclopentylthiourea
SMILESCOc1ccc(C(C)=O)cc1CSCC(=O)NNC(=S)NC1CCCC1
InChIInChI=1S/C18H25N3O3S2/c1-12(22)13-7-8-16(24-2)14(9-13)10-26-11-17(23)20-21-18(25)19-15-5-3-4-6-15/h7-9,15H,3-6,10-11H2,1-2H3,(H,20,23)(H2,19,21,25)
InChIKeySCTXCBKCTUAARD-UHFFFAOYSA-N
XLogP2.57
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 8637344
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-ethylacetamide
CID 113218284
N'-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]-2,4-dimethylbenzohydrazide
CID 9276455
N'-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]-3-chlorobenzohydrazide
CID 8637210
2-[(5-amino-2-methoxyphenyl)methylsulfanyl]-N-cyclopropylacetamide
CID 114233506
2-(4-acetyl-2-methoxyphenoxy)-N-cyclooctylacetamide
CID 7962262
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
N-cyclopentyl-2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetamide
CID 9408968
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(2-chlorophenyl)acetamide
CID 8574543
2-(5-acetyl-2-methoxyphenyl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119385762
1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 66114297
1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-cyclopentylthiourea?
The IUPAC name of 1-[[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-cyclopentylthiourea (CID 8622261) is 1-[[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-cyclopentylthiourea.
What is the SMILES notation for 1-[[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-cyclopentylthiourea?
The canonical SMILES for 1-[[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-cyclopentylthiourea is COc1ccc(C(C)=O)cc1CSCC(=O)NNC(=S)NC1CCCC1.
What is the InChIKey of 1-[[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-cyclopentylthiourea?
The InChIKey is SCTXCBKCTUAARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-12(22)13-7-8-16(24-2)14(9-13)10-26-11-17(23)20-21-18(25)19-15-5-3-4-6-15/h7-9,15H,3-6,10-11H2,1-2H3,(H,20,23)(H2,19,21,25).
What are the key properties of 1-[[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-cyclopentylthiourea?
1-[[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-cyclopentylthiourea has a molecular weight of 395.55 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-cyclopentylthiourea is sourced from PubChem (CID 8622261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).