3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide

C20H23N5O2S3 — CID 22971438

IUPAC3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide
SMILESCC(C)(C)Cc1cnc(CSc2cnc(NC(=O)c3cccc(NC(N)=S)c3)s2)o1
InChIInChI=1S/C20H23N5O2S3/c1-20(2,3)8-14-9-22-15(27-14)11-29-16-10-23-19(30-16)25-17(26)12-5-4-6-13(7-12)24-18(21)28/h4-7,9-10H,8,11H2,1-3H3,(H3,21,24,28)(H,23,25,26)
InChIKeyGBGKRKCBXRVSAT-UHFFFAOYSA-N
MW461.64 g/mol
LogP4.92
Rot. Bonds7

About 3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide

3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 22971438) has the molecular formula C20H23N5O2S3 and a molecular weight of 461.64 g/mol. Its IUPAC name is 3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide
PubChem CID22971438
Molecular FormulaC20H23N5O2S3
Molecular Weight461.64 g/mol
Exact Mass461.10
IUPAC Name3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide
SMILESCC(C)(C)Cc1cnc(CSc2cnc(NC(=O)c3cccc(NC(N)=S)c3)s2)o1
InChIInChI=1S/C20H23N5O2S3/c1-20(2,3)8-14-9-22-15(27-14)11-29-16-10-23-19(30-16)25-17(26)12-5-4-6-13(7-12)24-18(21)28/h4-7,9-10H,8,11H2,1-3H3,(H3,21,24,28)(H,23,25,26)
InChIKeyGBGKRKCBXRVSAT-UHFFFAOYSA-N
XLogP4.92
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1H-indole-5-carboxamide
CID 22971268
N-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2,3-dimethylbenzamide
CID 22971290
2-amino-N-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-phenylacetamide
CID 22971008
tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate
CID 22971468
methyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate
CID 87531460
2-(2-chlorophenyl)-N-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]acetamide
CID 22970918
N-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 22971369
N-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 22971264
1-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-3-(1H-indazol-6-yl)urea
CID 22970821
N'-[5-[[5-[(Z)-but-2-en-2-yl]-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-N-phenyloxamide
CID 173480067
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-[6-(hydroxyamino)-6-oxohexoxy]benzamide
CID 25226546
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]acetamide
CID 59962049

Frequently Asked Questions

What is the IUPAC name of 3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide (CID 22971438) is 3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide is CC(C)(C)Cc1cnc(CSc2cnc(NC(=O)c3cccc(NC(N)=S)c3)s2)o1.
What is the InChIKey of 3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is GBGKRKCBXRVSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S3/c1-20(2,3)8-14-9-22-15(27-14)11-29-16-10-23-19(30-16)25-17(26)12-5-4-6-13(7-12)24-18(21)28/h4-7,9-10H,8,11H2,1-3H3,(H3,21,24,28)(H,23,25,26).
What are the key properties of 3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide?
3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 461.64 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 22971438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).