1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea

C16H21N5O3S2 — CID 9147854

IUPAC1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea
SMILESCN(CC(=O)NNC(=S)NC1CCCC1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H21N5O3S2/c1-21(15-12-8-4-5-9-13(12)26(23,24)20-15)10-14(22)18-19-16(25)17-11-6-2-3-7-11/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,18,22)(H2,17,19,25)
InChIKeySKTXSHXEEJMXPV-UHFFFAOYSA-N
MW395.51 g/mol
LogP0.51
Rot. Bonds3

About 1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea

1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea (PubChem CID 9147854) has the molecular formula C16H21N5O3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea
PubChem CID9147854
Molecular FormulaC16H21N5O3S2
Molecular Weight395.51 g/mol
Exact Mass395.11
IUPAC Name1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea
SMILESCN(CC(=O)NNC(=S)NC1CCCC1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H21N5O3S2/c1-21(15-12-8-4-5-9-13(12)26(23,24)20-15)10-14(22)18-19-16(25)17-11-6-2-3-7-11/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,18,22)(H2,17,19,25)
InChIKeySKTXSHXEEJMXPV-UHFFFAOYSA-N
XLogP0.51
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 50.51
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-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea?
The IUPAC name of 1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea (CID 9147854) is 1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea is CN(CC(=O)NNC(=S)NC1CCCC1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea?
The InChIKey is SKTXSHXEEJMXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S2/c1-21(15-12-8-4-5-9-13(12)26(23,24)20-15)10-14(22)18-19-16(25)17-11-6-2-3-7-11/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,18,22)(H2,17,19,25).
What are the key properties of 1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea?
1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea has a molecular weight of 395.51 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea is sourced from PubChem (CID 9147854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).