prop-2-enyl N-[[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-6-methylpyrimidin-4-yl]-methylamino]carbamodithioate

C17H19ClN6O3S3 — CID 3639083

IUPACprop-2-enyl N-[[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-6-methylpyrimidin-4-yl]-methylamino]carbamodithioate
SMILESC=CCSC(=S)NN(C)c1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C17H19ClN6O3S3/c1-4-9-29-17(28)22-24(3)14-10-11(2)19-15(20-14)21-16(25)23-30(26,27)13-8-6-5-7-12(13)18/h4-8,10H,1,9H2,2-3H3,(H,22,28)(H2,19,20,21,23,25)
InChIKeySAZMXHMGZQSHFZ-UHFFFAOYSA-N
MW487.03 g/mol
LogP3.09
Rot. Bonds7

About prop-2-enyl N-[[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-6-methylpyrimidin-4-yl]-methylamino]carbamodithioate

prop-2-enyl N-[[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-6-methylpyrimidin-4-yl]-methylamino]carbamodithioate (PubChem CID 3639083) has the molecular formula C17H19ClN6O3S3 and a molecular weight of 487.03 g/mol. Its IUPAC name is prop-2-enyl N-[[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-6-methylpyrimidin-4-yl]-methylamino]carbamodithioate.

Molecular Properties

Compound Nameprop-2-enyl N-[[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-6-methylpyrimidin-4-yl]-methylamino]carbamodithioate
PubChem CID3639083
Molecular FormulaC17H19ClN6O3S3
Molecular Weight487.03 g/mol
Exact Mass486.04
IUPAC Nameprop-2-enyl N-[[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-6-methylpyrimidin-4-yl]-methylamino]carbamodithioate
SMILESC=CCSC(=S)NN(C)c1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C17H19ClN6O3S3/c1-4-9-29-17(28)22-24(3)14-10-11(2)19-15(20-14)21-16(25)23-30(26,27)13-8-6-5-7-12(13)18/h4-8,10H,1,9H2,2-3H3,(H,22,28)(H2,19,20,21,23,25)
InChIKeySAZMXHMGZQSHFZ-UHFFFAOYSA-N
XLogP3.09
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-6-chloro-1,3,5-triazin-2-yl)-3-(2-chlorophenyl)sulfonylurea
CID 134116858
1-(2-chlorophenyl)sulfonyl-3-(4-ethoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 1376682
1-(2-chlorophenyl)sulfonyl-3-(dimethylamino)urea
CID 6610584
1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 1278810
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea
CID 19864749
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea
CID 13472956
1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13364616
1-(2-chlorophenyl)sulfonyl-3-[4-(cyanomethoxy)-6-methylsulfanyl-1,3,5-triazin-2-yl]urea
CID 110189814
1-(2-chlorophenyl)-3-(2-chlorophenyl)sulfonylurea
CID 744684
1-(4,6-dimethylpyrimidin-2-yl)-3-(dimethylsulfamoyl)urea
CID 13191141
1-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methylsulfonyl-3-pyridinyl)sulfonyl]urea
CID 15589809

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-6-methylpyrimidin-4-yl]-methylamino]carbamodithioate?
The IUPAC name of prop-2-enyl N-[[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-6-methylpyrimidin-4-yl]-methylamino]carbamodithioate (CID 3639083) is prop-2-enyl N-[[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-6-methylpyrimidin-4-yl]-methylamino]carbamodithioate.
What is the SMILES notation for prop-2-enyl N-[[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-6-methylpyrimidin-4-yl]-methylamino]carbamodithioate?
The canonical SMILES for prop-2-enyl N-[[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-6-methylpyrimidin-4-yl]-methylamino]carbamodithioate is C=CCSC(=S)NN(C)c1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1.
What is the InChIKey of prop-2-enyl N-[[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-6-methylpyrimidin-4-yl]-methylamino]carbamodithioate?
The InChIKey is SAZMXHMGZQSHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O3S3/c1-4-9-29-17(28)22-24(3)14-10-11(2)19-15(20-14)21-16(25)23-30(26,27)13-8-6-5-7-12(13)18/h4-8,10H,1,9H2,2-3H3,(H,22,28)(H2,19,20,21,23,25).
What are the key properties of prop-2-enyl N-[[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-6-methylpyrimidin-4-yl]-methylamino]carbamodithioate?
prop-2-enyl N-[[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-6-methylpyrimidin-4-yl]-methylamino]carbamodithioate has a molecular weight of 487.03 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-6-methylpyrimidin-4-yl]-methylamino]carbamodithioate is sourced from PubChem (CID 3639083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).