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

C13H16ClN3OS — CID 6922719

IUPAC1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@H]1CCCO1)N/N=C\c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3OS/c14-11-5-3-10(4-6-11)8-16-17-13(19)15-9-12-2-1-7-18-12/h3-6,8,12H,1-2,7,9H2,(H2,15,17,19)/b16-8-/t12-/m1/s1
InChIKeyFJMUFQFQTLJKOH-VJMCZWTHSA-N
MW297.81 g/mol
LogP2.32
Rot. Bonds4

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

1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 6922719) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID6922719
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@H]1CCCO1)N/N=C\c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3OS/c14-11-5-3-10(4-6-11)8-16-17-13(19)15-9-12-2-1-7-18-12/h3-6,8,12H,1-2,7,9H2,(H2,15,17,19)/b16-8-/t12-/m1/s1
InChIKeyFJMUFQFQTLJKOH-VJMCZWTHSA-N
XLogP2.32
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.32
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-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 43012257
1-[(Z)-(4-anilinophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7602035
1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3956090
1-(oxolan-2-ylmethyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 18271462
N'-[(Z)-(4-chlorophenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8896296
1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135933860
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9409736
1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18272725
1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135733273
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135606352

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 6922719) is 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is S=C(NC[C@H]1CCCO1)N/N=C\c1ccc(Cl)cc1.
What is the InChIKey of 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is FJMUFQFQTLJKOH-VJMCZWTHSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c14-11-5-3-10(4-6-11)8-16-17-13(19)15-9-12-2-1-7-18-12/h3-6,8,12H,1-2,7,9H2,(H2,15,17,19)/b16-8-/t12-/m1/s1.
What are the key properties of 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 297.81 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 6922719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).