1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

C19H20N6O3S3 — CID 2206972

IUPAC1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCCc1c(C(=O)NNC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)csc1C
InChIInChI=1S/C19H20N6O3S3/c1-3-15-12(2)30-11-16(15)17(26)23-24-19(29)22-13-5-7-14(8-6-13)31(27,28)25-18-20-9-4-10-21-18/h4-11H,3H2,1-2H3,(H,23,26)(H,20,21,25)(H2,22,24,29)
InChIKeyZTEXLFKMBLKACY-UHFFFAOYSA-N
MW476.61 g/mol
LogP2.84
Rot. Bonds6

About 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 2206972) has the molecular formula C19H20N6O3S3 and a molecular weight of 476.61 g/mol. Its IUPAC name is 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID2206972
Molecular FormulaC19H20N6O3S3
Molecular Weight476.61 g/mol
Exact Mass476.08
IUPAC Name1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCCc1c(C(=O)NNC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)csc1C
InChIInChI=1S/C19H20N6O3S3/c1-3-15-12(2)30-11-16(15)17(26)23-24-19(29)22-13-5-7-14(8-6-13)31(27,28)25-18-20-9-4-10-21-18/h4-11H,3H2,1-2H3,(H,23,26)(H,20,21,25)(H2,22,24,29)
InChIKeyZTEXLFKMBLKACY-UHFFFAOYSA-N
XLogP2.84
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', '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

(E)-N-(4-(N-(4-methylpyrimidin-2-yl)sulfamoyl)phenyl)-3-(thiophen-2-yl)acrylamide
CID 2147336
N-[4-(Pyrimidin-2-ylsulfamoyl)-phenyl]-2-thiophen-2-yl-acetamide
CID 649585
4-((Z)-3-Oxo-3-thiophen-2-yl-propenylamino)-N-pyrimidin-2-yl-benzenesulfonamide
CID 1224208
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-2-(thiophen-2-yl)acetamide
CID 1147557
(E)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 2352228
5-(2-Methylamino-pyrimidin-4-yl)-thiophene-2-carboxylic acid [2-(4-sulfamoyl-phenyl)-ethyl]-amide
CID 11517293
1-(Pyridine-4-carbonylamino)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 76311077
Cambridge id 6610468
CID 5731235
N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}thiophene-2-carboxamide
CID 1182620
3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide
CID 47082565
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}thiophene-2-carboxamide
CID 1116828
5-(4-fluorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiophene-2-carboxamide
CID 16309240

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 2206972) is 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is CCc1c(C(=O)NNC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)csc1C.
What is the InChIKey of 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is ZTEXLFKMBLKACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S3/c1-3-15-12(2)30-11-16(15)17(26)23-24-19(29)22-13-5-7-14(8-6-13)31(27,28)25-18-20-9-4-10-21-18/h4-11H,3H2,1-2H3,(H,23,26)(H,20,21,25)(H2,22,24,29).
What are the key properties of 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 476.61 g/mol, XLogP of 2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 2206972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).