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

C18H25N5O3S2 — CID 9150332

IUPAC1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-(3-methylbutyl)thiourea
SMILESCC(C)CCNC(=S)NNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H25N5O3S2/c1-12(2)9-10-19-18(27)21-20-17(24)14-7-5-11-23(14)16-13-6-3-4-8-15(13)28(25,26)22-16/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3,(H,20,24)(H2,19,21,27)/t14-/m0/s1
InChIKeyFAHKMIYWPDEECH-AWEZNQCLSA-N
MW423.56 g/mol
LogP1.14
Rot. Bonds4

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

1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-(3-methylbutyl)thiourea (PubChem CID 9150332) 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-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-(3-methylbutyl)thiourea
PubChem CID9150332
Molecular FormulaC18H25N5O3S2
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC Name1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-(3-methylbutyl)thiourea
SMILESCC(C)CCNC(=S)NNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H25N5O3S2/c1-12(2)9-10-19-18(27)21-20-17(24)14-7-5-11-23(14)16-13-6-3-4-8-15(13)28(25,26)22-16/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3,(H,20,24)(H2,19,21,27)/t14-/m0/s1
InChIKeyFAHKMIYWPDEECH-AWEZNQCLSA-N
XLogP1.14
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.14
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-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-(3-methylbutyl)thiourea?
The IUPAC name of 1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-(3-methylbutyl)thiourea (CID 9150332) is 1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-(3-methylbutyl)thiourea.
What is the SMILES notation for 1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-(3-methylbutyl)thiourea?
The canonical SMILES for 1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-(3-methylbutyl)thiourea is CC(C)CCNC(=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-(3-methylbutyl)thiourea?
The InChIKey is FAHKMIYWPDEECH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-12(2)9-10-19-18(27)21-20-17(24)14-7-5-11-23(14)16-13-6-3-4-8-15(13)28(25,26)22-16/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3,(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-(3-methylbutyl)thiourea?
1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-(3-methylbutyl)thiourea has a molecular weight of 423.56 g/mol, XLogP of 1.14, 4 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-(3-methylbutyl)thiourea is sourced from PubChem (CID 9150332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).