1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea

C18H25N5O3S2 — CID 9187815

About 1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea

1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea (PubChem CID 9187815) has the molecular formula C18H25N5O3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea.

Molecular Properties

• Compound Name: 1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea
• PubChem CID: 9187815
• Molecular Formula: C18H25N5O3S2
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.14
• IUPAC Name: 1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea
• SMILES: CCCCCNC(=S)NNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
• InChI: InChI=1S/C18H25N5O3S2/c1-2-3-6-11-19-18(27)21-20-17(24)14-9-7-12-23(14)16-13-8-4-5-10-15(13)28(25,26)22-16/h4-5,8,10,14H,2-3,6-7,9,11-12H2,1H3,(H,20,24)(H2,19,21,27)/t14-/m0/s1
• InChIKey: RITVTTAMBALQJT-AWEZNQCLSA-N
• XLogP: 1.29
• TPSA: 102.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea?

The IUPAC name of 1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea (CID 9187815) is 1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea.

What is the SMILES notation for 1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea?

The canonical SMILES for 1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea is CCCCCNC(=S)NNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.

What is the InChIKey of 1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea?

The InChIKey is RITVTTAMBALQJT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-2-3-6-11-19-18(27)21-20-17(24)14-9-7-12-23(14)16-13-8-4-5-10-15(13)28(25,26)22-16/h4-5,8,10,14H,2-3,6-7,9,11-12H2,1H3,(H,20,24)(H2,19,21,27)/t14-/m0/s1.

What are the key properties of 1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea?

1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea has a molecular weight of 423.56 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea is sourced from PubChem (CID 9187815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).