1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C16H22ClN3OS — CID 8979217

IUPAC1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCCC/C(=N/NC(=S)NC[C@H]1CCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3OS/c1-2-4-15(12-6-8-13(17)9-7-12)19-20-16(22)18-11-14-5-3-10-21-14/h6-9,14H,2-5,10-11H2,1H3,(H2,18,20,22)/b19-15-/t14-/m1/s1
InChIKeyJFNUUMYNJQPDQX-FJAMSSDQSA-N
MW339.89 g/mol
LogP3.49
Rot. Bonds6

About 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 8979217) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID8979217
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC Name1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCCC/C(=N/NC(=S)NC[C@H]1CCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3OS/c1-2-4-15(12-6-8-13(17)9-7-12)19-20-16(22)18-11-14-5-3-10-21-14/h6-9,14H,2-5,10-11H2,1H3,(H2,18,20,22)/b19-15-/t14-/m1/s1
InChIKeyJFNUUMYNJQPDQX-FJAMSSDQSA-N
XLogP3.49
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.49
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-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea
CID 7612932
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea
CID 8978742
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409720
1-[(Z)-1-(6-methoxynaphthalen-2-yl)propylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8979246
1-[(Z)-1-(2-fluorophenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9410454
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8676585
1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8826433
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea
CID 9409892
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 8979217) is 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is CCC/C(=N/NC(=S)NC[C@H]1CCCO1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is JFNUUMYNJQPDQX-FJAMSSDQSA-N. The full InChI is InChI=1S/C16H22ClN3OS/c1-2-4-15(12-6-8-13(17)9-7-12)19-20-16(22)18-11-14-5-3-10-21-14/h6-9,14H,2-5,10-11H2,1H3,(H2,18,20,22)/b19-15-/t14-/m1/s1.
What are the key properties of 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 339.89 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8979217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).