1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C16H18BrN3O2S — CID 9410097

IUPAC1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESC/C(=N/NC(=S)NC[C@H]1CCCO1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C16H18BrN3O2S/c1-10(15-8-11-7-12(17)4-5-14(11)22-15)19-20-16(23)18-9-13-3-2-6-21-13/h4-5,7-8,13H,2-3,6,9H2,1H3,(H2,18,20,23)/b19-10-/t13-/m1/s1
InChIKeyUXMXDVZJTHRLCV-XTBHVRTMSA-N
MW396.31 g/mol
LogP3.56
Rot. Bonds4

About 1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 9410097) has the molecular formula C16H18BrN3O2S and a molecular weight of 396.31 g/mol. Its IUPAC name is 1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID9410097
Molecular FormulaC16H18BrN3O2S
Molecular Weight396.31 g/mol
Exact Mass395.03
IUPAC Name1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESC/C(=N/NC(=S)NC[C@H]1CCCO1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C16H18BrN3O2S/c1-10(15-8-11-7-12(17)4-5-14(11)22-15)19-20-16(23)18-9-13-3-2-6-21-13/h4-5,7-8,13H,2-3,6,9H2,1H3,(H2,18,20,23)/b19-10-/t13-/m1/s1
InChIKeyUXMXDVZJTHRLCV-XTBHVRTMSA-N
XLogP3.56
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135733302
1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409720
1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135733309
1-[(Z)-1-(2-fluorophenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9410454
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18272725
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634
1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8826433
5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate
CID 9409970
1-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135571796

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 9410097) is 1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is C/C(=N/NC(=S)NC[C@H]1CCCO1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is UXMXDVZJTHRLCV-XTBHVRTMSA-N. The full InChI is InChI=1S/C16H18BrN3O2S/c1-10(15-8-11-7-12(17)4-5-14(11)22-15)19-20-16(23)18-9-13-3-2-6-21-13/h4-5,7-8,13H,2-3,6,9H2,1H3,(H2,18,20,23)/b19-10-/t13-/m1/s1.
What are the key properties of 1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 396.31 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9410097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).