1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea

C24H27N3OS2 — CID 2728146

IUPAC1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=O)CSCc2cccc3ccccc23)cc1
InChIInChI=1S/C24H27N3OS2/c1-2-3-7-18-12-14-21(15-13-18)25-24(29)27-26-23(28)17-30-16-20-10-6-9-19-8-4-5-11-22(19)20/h4-6,8-15H,2-3,7,16-17H2,1H3,(H,26,28)(H2,25,27,29)
InChIKeyPAHVOHUOQZDLGX-UHFFFAOYSA-N
MW437.63 g/mol
LogP5.43
Rot. Bonds8

About 1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea

1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea (PubChem CID 2728146) has the molecular formula C24H27N3OS2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
PubChem CID2728146
Molecular FormulaC24H27N3OS2
Molecular Weight437.63 g/mol
Exact Mass437.16
IUPAC Name1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=O)CSCc2cccc3ccccc23)cc1
InChIInChI=1S/C24H27N3OS2/c1-2-3-7-18-12-14-21(15-13-18)25-24(29)27-26-23(28)17-30-16-20-10-6-9-19-8-4-5-11-22(19)20/h4-6,8-15H,2-3,7,16-17H2,1H3,(H,26,28)(H2,25,27,29)
InChIKeyPAHVOHUOQZDLGX-UHFFFAOYSA-N
XLogP5.43
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
CID 22302692
N-(4-butylphenyl)-2-naphthalen-1-ylacetamide
CID 7314094
N-(4-butylphenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 2206380
1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373020
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 17373026
1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 8017250
1-(4-fluorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea
CID 9469486
2-[2-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzamide
CID 8969854
N-(4-butylphenyl)-N'-naphthalen-1-yloxamide
CID 108502463
1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 17373178
1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea
CID 9272596
1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 3844116

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea (CID 2728146) is 1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea is CCCCc1ccc(NC(=S)NNC(=O)CSCc2cccc3ccccc23)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea?
The InChIKey is PAHVOHUOQZDLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS2/c1-2-3-7-18-12-14-21(15-13-18)25-24(29)27-26-23(28)17-30-16-20-10-6-9-19-8-4-5-11-22(19)20/h4-6,8-15H,2-3,7,16-17H2,1H3,(H,26,28)(H2,25,27,29).
What are the key properties of 1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea?
1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea has a molecular weight of 437.63 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea is sourced from PubChem (CID 2728146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).