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

C16H23N3OS — CID 7612932

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea
SMILESCCC/C(=N/NC(=S)NC[C@@H]1CCCO1)c1ccccc1
InChIInChI=1S/C16H23N3OS/c1-2-7-15(13-8-4-3-5-9-13)18-19-16(21)17-12-14-10-6-11-20-14/h3-5,8-9,14H,2,6-7,10-12H2,1H3,(H2,17,19,21)/b18-15-/t14-/m0/s1
InChIKeyQCZVLDOTFQMKDE-JZYMCLRRSA-N
MW305.45 g/mol
LogP2.83
Rot. Bonds6

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

1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea (PubChem CID 7612932) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea
PubChem CID7612932
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea
SMILESCCC/C(=N/NC(=S)NC[C@@H]1CCCO1)c1ccccc1
InChIInChI=1S/C16H23N3OS/c1-2-7-15(13-8-4-3-5-9-13)18-19-16(21)17-12-14-10-6-11-20-14/h3-5,8-9,14H,2,6-7,10-12H2,1H3,(H2,17,19,21)/b18-15-/t14-/m0/s1
InChIKeyQCZVLDOTFQMKDE-JZYMCLRRSA-N
XLogP2.83
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.83
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'}

Analyze 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea with MolForge

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Related Compounds

1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8979217
1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409720
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[(Z)-1-(2-fluorophenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9410454
1-[(Z)-1-(6-methoxynaphthalen-2-yl)propylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8979246
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea
CID 19675335
1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
1-[(Z)-(4-anilinophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7602035
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea
CID 71903145

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea (CID 7612932) is 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea is CCC/C(=N/NC(=S)NC[C@@H]1CCCO1)c1ccccc1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea?
The InChIKey is QCZVLDOTFQMKDE-JZYMCLRRSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-2-7-15(13-8-4-3-5-9-13)18-19-16(21)17-12-14-10-6-11-20-14/h3-5,8-9,14H,2,6-7,10-12H2,1H3,(H2,17,19,21)/b18-15-/t14-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea?
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea has a molecular weight of 305.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea is sourced from PubChem (CID 7612932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).