N-(1-carbamothioylcyclopropyl)-2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]thiophene-3-carboxamide

C19H13ClF8N6OS2 — CID 135326161

About N-(1-carbamothioylcyclopropyl)-2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]thiophene-3-carboxamide

N-(1-carbamothioylcyclopropyl)-2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]thiophene-3-carboxamide (PubChem CID 135326161) has the molecular formula C19H13ClF8N6OS2 and a molecular weight of 592.93 g/mol. Its IUPAC name is N-(1-carbamothioylcyclopropyl)-2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-carbamothioylcyclopropyl)-2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]thiophene-3-carboxamide
• PubChem CID: 135326161
• Molecular Formula: C19H13ClF8N6OS2
• Molecular Weight: 592.93 g/mol
• Exact Mass: 592.02
• IUPAC Name: N-(1-carbamothioylcyclopropyl)-2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]thiophene-3-carboxamide
• SMILES: Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2cc(C(=O)NC3(C(N)=S)CC3)c(Cl)s2)cn1
• InChI: InChI=1S/C19H13ClF8N6OS2/c1-33-14(10(18(23,24)25)11(32-33)17(21,22)19(26,27)28)34-6-7(5-30-34)9-4-8(12(20)37-9)13(35)31-16(2-3-16)15(29)36/h4-6H,2-3H2,1H3,(H2,29,36)(H,31,35)
• InChIKey: UEAFGWZZHWYUJB-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 90.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.93
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcyclopropyl)-2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]thiophene-3-carboxamide?

The IUPAC name of N-(1-carbamothioylcyclopropyl)-2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]thiophene-3-carboxamide (CID 135326161) is N-(1-carbamothioylcyclopropyl)-2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]thiophene-3-carboxamide.

What is the SMILES notation for N-(1-carbamothioylcyclopropyl)-2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]thiophene-3-carboxamide?

The canonical SMILES for N-(1-carbamothioylcyclopropyl)-2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]thiophene-3-carboxamide is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2cc(C(=O)NC3(C(N)=S)CC3)c(Cl)s2)cn1.

What is the InChIKey of N-(1-carbamothioylcyclopropyl)-2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]thiophene-3-carboxamide?

The InChIKey is UEAFGWZZHWYUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF8N6OS2/c1-33-14(10(18(23,24)25)11(32-33)17(21,22)19(26,27)28)34-6-7(5-30-34)9-4-8(12(20)37-9)13(35)31-16(2-3-16)15(29)36/h4-6H,2-3H2,1H3,(H2,29,36)(H,31,35).

What are the key properties of N-(1-carbamothioylcyclopropyl)-2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]thiophene-3-carboxamide?

N-(1-carbamothioylcyclopropyl)-2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]thiophene-3-carboxamide has a molecular weight of 592.93 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-carbamothioylcyclopropyl)-2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]thiophene-3-carboxamide is sourced from PubChem (CID 135326161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).