1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea

C19H29F3N10S3 — CID 21298696

About 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea

1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea (PubChem CID 21298696) has the molecular formula C19H29F3N10S3 and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea
• PubChem CID: 21298696
• Molecular Formula: C19H29F3N10S3
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.17
• IUPAC Name: 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea
• SMILES: NC(N)=Nc1nc(CCCCNC(=S)NCCCCc2csc(N/C(N)=N/CC(F)(F)F)n2)cs1
• InChI: InChI=1S/C19H29F3N10S3/c20-19(21,22)11-28-15(25)32-18-30-13(10-35-18)6-2-4-8-27-16(33)26-7-3-1-5-12-9-34-17(29-12)31-14(23)24/h9-10H,1-8,11H2,(H2,26,27,33)(H4,23,24,29,31)(H3,25,28,30,32)
• InChIKey: NMTDHXKOOSSHPV-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 164.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea?

The IUPAC name of 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea (CID 21298696) is 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea.

What is the SMILES notation for 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea?

The canonical SMILES for 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea is NC(N)=Nc1nc(CCCCNC(=S)NCCCCc2csc(N/C(N)=N/CC(F)(F)F)n2)cs1.

What is the InChIKey of 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea?

The InChIKey is NMTDHXKOOSSHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N10S3/c20-19(21,22)11-28-15(25)32-18-30-13(10-35-18)6-2-4-8-27-16(33)26-7-3-1-5-12-9-34-17(29-12)31-14(23)24/h9-10H,1-8,11H2,(H2,26,27,33)(H4,23,24,29,31)(H3,25,28,30,32).

What are the key properties of 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea?

1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea has a molecular weight of 550.71 g/mol, XLogP of 2.60, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea is sourced from PubChem (CID 21298696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).