1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea

C14H18ClN3OS — CID 4534578

IUPAC1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCC(=NNC(=S)NCC1CCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3OS/c1-10(11-4-6-12(15)7-5-11)17-18-14(20)16-9-13-3-2-8-19-13/h4-7,13H,2-3,8-9H2,1H3,(H2,16,18,20)
InChIKeyWFBFIZDUFQULPU-UHFFFAOYSA-N
MW311.84 g/mol
LogP2.71
Rot. Bonds4

About 1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea

1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4534578) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4534578
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCC(=NNC(=S)NCC1CCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3OS/c1-10(11-4-6-12(15)7-5-11)17-18-14(20)16-9-13-3-2-8-19-13/h4-7,13H,2-3,8-9H2,1H3,(H2,16,18,20)
InChIKeyWFBFIZDUFQULPU-UHFFFAOYSA-N
XLogP2.71
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.71
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-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8979217
1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8826433
1-[(Z)-1-(2-fluorophenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9410454
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5041687
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate
CID 9409970
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea
CID 9409892
1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18231112
1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 29227247
1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9257630

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea (CID 4534578) is 1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea is CC(=NNC(=S)NCC1CCCO1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is WFBFIZDUFQULPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-10(11-4-6-12(15)7-5-11)17-18-14(20)16-9-13-3-2-8-19-13/h4-7,13H,2-3,8-9H2,1H3,(H2,16,18,20).
What are the key properties of 1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 311.84 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4534578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).