1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea

C17H25N3O3S3 — CID 9272596

IUPAC1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H25N3O3S3/c1-2-3-4-13-5-7-14(8-6-13)18-17(24)20-19-16(21)11-25-15-9-10-26(22,23)12-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,21)(H2,18,20,24)/t15-/m1/s1
InChIKeyWVCHBIBCAFBNIA-OAHLLOKOSA-N
MW415.61 g/mol
LogP2.27
Rot. Bonds7

About 1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea

1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea (PubChem CID 9272596) has the molecular formula C17H25N3O3S3 and a molecular weight of 415.61 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea
PubChem CID9272596
Molecular FormulaC17H25N3O3S3
Molecular Weight415.61 g/mol
Exact Mass415.11
IUPAC Name1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H25N3O3S3/c1-2-3-4-13-5-7-14(8-6-13)18-17(24)20-19-16(21)11-25-15-9-10-26(22,23)12-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,21)(H2,18,20,24)/t15-/m1/s1
InChIKeyWVCHBIBCAFBNIA-OAHLLOKOSA-N
XLogP2.27
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 52.27
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-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 18590688
4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide
CID 9047770
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-2-(4-ethylphenoxy)acetohydrazide
CID 9324387
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9042272
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide
CID 9044427
1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
CID 2728146
1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea
CID 9272620
1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618159
(3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide
CID 8969879
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725235

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea (CID 9272596) is 1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea is CCCCc1ccc(NC(=S)NNC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea?
The InChIKey is WVCHBIBCAFBNIA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25N3O3S3/c1-2-3-4-13-5-7-14(8-6-13)18-17(24)20-19-16(21)11-25-15-9-10-26(22,23)12-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,21)(H2,18,20,24)/t15-/m1/s1.
What are the key properties of 1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea?
1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea has a molecular weight of 415.61 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea is sourced from PubChem (CID 9272596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).