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

C17H23N5O3S2 — CID 9425973

IUPAC1-tert-butyl-3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H23N5O3S2/c1-17(2,3)18-16(26)20-19-15(23)12-8-6-10-22(12)14-11-7-4-5-9-13(11)27(24,25)21-14/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,19,23)(H2,18,20,26)/t12-/m0/s1
InChIKeyUBSIDLITZZKYIF-LBPRGKRZSA-N
MW409.54 g/mol
LogP0.89
Rot. Bonds1

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

1-tert-butyl-3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]thiourea (PubChem CID 9425973) has the molecular formula C17H23N5O3S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 1-tert-butyl-3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]thiourea
PubChem CID9425973
Molecular FormulaC17H23N5O3S2
Molecular Weight409.54 g/mol
Exact Mass409.12
IUPAC Name1-tert-butyl-3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H23N5O3S2/c1-17(2,3)18-16(26)20-19-15(23)12-8-6-10-22(12)14-11-7-4-5-9-13(11)27(24,25)21-14/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,19,23)(H2,18,20,26)/t12-/m0/s1
InChIKeyUBSIDLITZZKYIF-LBPRGKRZSA-N
XLogP0.89
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]thiourea (CID 9425973) is 1-tert-butyl-3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]thiourea is CC(C)(C)NC(=S)NNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1-tert-butyl-3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]thiourea?
The InChIKey is UBSIDLITZZKYIF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N5O3S2/c1-17(2,3)18-16(26)20-19-15(23)12-8-6-10-22(12)14-11-7-4-5-9-13(11)27(24,25)21-14/h4-5,7,9,12H,6,8,10H2,1-3H3,(H,19,23)(H2,18,20,26)/t12-/m0/s1.
What are the key properties of 1-tert-butyl-3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]thiourea?
1-tert-butyl-3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]thiourea has a molecular weight of 409.54 g/mol, XLogP of 0.89, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]thiourea is sourced from PubChem (CID 9425973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).