1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C15H20BrN3OS — CID 9409720

IUPAC1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCC/C(=N/NC(=S)NC[C@@H]1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C15H20BrN3OS/c1-2-14(11-5-3-6-12(16)9-11)18-19-15(21)17-10-13-7-4-8-20-13/h3,5-6,9,13H,2,4,7-8,10H2,1H3,(H2,17,19,21)/b18-14-/t13-/m0/s1
InChIKeyROFXFIKNQKLUFE-SSICXYGWSA-N
MW370.32 g/mol
LogP3.21
Rot. Bonds5

About 1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 9409720) has the molecular formula C15H20BrN3OS and a molecular weight of 370.32 g/mol. Its IUPAC name is 1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID9409720
Molecular FormulaC15H20BrN3OS
Molecular Weight370.32 g/mol
Exact Mass369.05
IUPAC Name1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCC/C(=N/NC(=S)NC[C@@H]1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C15H20BrN3OS/c1-2-14(11-5-3-6-12(16)9-11)18-19-15(21)17-10-13-7-4-8-20-13/h3,5-6,9,13H,2,4,7-8,10H2,1H3,(H2,17,19,21)/b18-14-/t13-/m0/s1
InChIKeyROFXFIKNQKLUFE-SSICXYGWSA-N
XLogP3.21
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(Z)-1-(6-methoxynaphthalen-2-yl)propylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8979246
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea
CID 7612932
1-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135733302
1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8979217
1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9410097
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-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
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

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 9409720) is 1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is CC/C(=N/NC(=S)NC[C@@H]1CCCO1)c1cccc(Br)c1.
What is the InChIKey of 1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is ROFXFIKNQKLUFE-SSICXYGWSA-N. The full InChI is InChI=1S/C15H20BrN3OS/c1-2-14(11-5-3-6-12(16)9-11)18-19-15(21)17-10-13-7-4-8-20-13/h3,5-6,9,13H,2,4,7-8,10H2,1H3,(H2,17,19,21)/b18-14-/t13-/m0/s1.
What are the key properties of 1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 370.32 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9409720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).