tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate

C16H20N6O4S2 — CID 17378668

IUPACtert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C16H20N6O4S2/c1-16(2,3)26-15(23)21-20-14(27)19-11-5-7-12(8-6-11)28(24,25)22-13-17-9-4-10-18-13/h4-10H,1-3H3,(H,21,23)(H,17,18,22)(H2,19,20,27)
InChIKeyUWLPTUUPCXSJOD-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.00
Rot. Bonds4

About tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate

tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate (PubChem CID 17378668) has the molecular formula C16H20N6O4S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate
PubChem CID17378668
Molecular FormulaC16H20N6O4S2
Molecular Weight424.51 g/mol
Exact Mass424.10
IUPAC Nametert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C16H20N6O4S2/c1-16(2,3)26-15(23)21-20-14(27)19-11-5-7-12(8-6-11)28(24,25)22-13-17-9-4-10-18-13/h4-10H,1-3H3,(H,21,23)(H,17,18,22)(H2,19,20,27)
InChIKeyUWLPTUUPCXSJOD-UHFFFAOYSA-N
XLogP2.00
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2100953
tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate
CID 7988138
1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209520
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2207623
tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
CID 7987756
2-methoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 700857
2-methyl-2-phenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 34947849
4-hydroxy-3,3-dimethyl-2-phenylmethoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 561959
1-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2211393
1-(4-chlorophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]urea
CID 2200922
4-tert-butyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 19683562

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate?
The IUPAC name of tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate (CID 17378668) is tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate?
The canonical SMILES for tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate is CC(C)(C)OC(=O)NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate?
The InChIKey is UWLPTUUPCXSJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4S2/c1-16(2,3)26-15(23)21-20-14(27)19-11-5-7-12(8-6-11)28(24,25)22-13-17-9-4-10-18-13/h4-10H,1-3H3,(H,21,23)(H,17,18,22)(H2,19,20,27).
What are the key properties of tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate?
tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate has a molecular weight of 424.51 g/mol, XLogP of 2.00, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate is sourced from PubChem (CID 17378668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).