1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea

C18H22N4O3S2 — CID 139878364

IUPAC1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea
SMILESCC(C)(C)NC(=S)Nc1cccc(S(=O)(=O)NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C18H22N4O3S2/c1-18(2,3)21-17(26)20-14-10-7-11-15(12-14)27(24,25)22-16(23)19-13-8-5-4-6-9-13/h4-12H,1-3H3,(H2,19,22,23)(H2,20,21,26)
InChIKeyDYVCKPUZXHFGSF-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.28
Rot. Bonds4

About 1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea

1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea (PubChem CID 139878364) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea.

Molecular Properties

Compound Name1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea
PubChem CID139878364
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Name1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea
SMILESCC(C)(C)NC(=S)Nc1cccc(S(=O)(=O)NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C18H22N4O3S2/c1-18(2,3)21-17(26)20-14-10-7-11-15(12-14)27(24,25)22-16(23)19-13-8-5-4-6-9-13/h4-12H,1-3H3,(H2,19,22,23)(H2,20,21,26)
InChIKeyDYVCKPUZXHFGSF-UHFFFAOYSA-N
XLogP3.28
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[3-(phenylcarbamoylsulfamoyl)phenyl]benzamide
CID 139878378
1-(benzenesulfonyl)-3-(4-tert-butylphenyl)urea
CID 58646054
3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid
CID 90959101
N-[3-(naphthalen-2-ylcarbamoylsulfamoyl)phenyl]acetamide
CID 139878374
1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea
CID 154259297
1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea
CID 4126128
benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate
CID 139878379
1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075994
3-(benzenesulfonylcarbamoylamino)-N-methylbenzamide
CID 22564876
1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea
CID 19607159
1-[3-(benzenesulfonamido)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 146591354
3-[(4-carboxyphenyl)sulfonylcarbamoylamino]benzoic acid
CID 67689282

Frequently Asked Questions

What is the IUPAC name of 1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea?
The IUPAC name of 1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea (CID 139878364) is 1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea.
What is the SMILES notation for 1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea?
The canonical SMILES for 1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea is CC(C)(C)NC(=S)Nc1cccc(S(=O)(=O)NC(=O)Nc2ccccc2)c1.
What is the InChIKey of 1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea?
The InChIKey is DYVCKPUZXHFGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-18(2,3)21-17(26)20-14-10-7-11-15(12-14)27(24,25)22-16(23)19-13-8-5-4-6-9-13/h4-12H,1-3H3,(H2,19,22,23)(H2,20,21,26).
What are the key properties of 1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea?
1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea has a molecular weight of 406.53 g/mol, XLogP of 3.28, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea is sourced from PubChem (CID 139878364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).