1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C15H22ClN5OS2 — CID 9217930

IUPAC1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1CCCO1)N/N=C\c1sc(N2CCCCC2)nc1Cl
InChIInChI=1S/C15H22ClN5OS2/c16-13-12(24-15(19-13)21-6-2-1-3-7-21)10-18-20-14(23)17-9-11-5-4-8-22-11/h10-11H,1-9H2,(H2,17,20,23)/b18-10-/t11-/m0/s1
InChIKeyOKDRWGBENIUMEL-TZQXVGBESA-N
MW387.96 g/mol
LogP2.76
Rot. Bonds5

About 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 9217930) has the molecular formula C15H22ClN5OS2 and a molecular weight of 387.96 g/mol. Its IUPAC name is 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID9217930
Molecular FormulaC15H22ClN5OS2
Molecular Weight387.96 g/mol
Exact Mass387.10
IUPAC Name1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1CCCO1)N/N=C\c1sc(N2CCCCC2)nc1Cl
InChIInChI=1S/C15H22ClN5OS2/c16-13-12(24-15(19-13)21-6-2-1-3-7-21)10-18-20-14(23)17-9-11-5-4-8-22-11/h10-11H,1-9H2,(H2,17,20,23)/b18-10-/t11-/m0/s1
InChIKeyOKDRWGBENIUMEL-TZQXVGBESA-N
XLogP2.76
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.96
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 9410123
1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409749
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[[(2S)-oxolan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100777946
1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4856078
1-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9411009
1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135933860
1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8680980
1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9409736
1-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410258
1-(oxolan-2-ylmethyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 18271462

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 9217930) is 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is S=C(NC[C@@H]1CCCO1)N/N=C\c1sc(N2CCCCC2)nc1Cl.
What is the InChIKey of 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is OKDRWGBENIUMEL-TZQXVGBESA-N. The full InChI is InChI=1S/C15H22ClN5OS2/c16-13-12(24-15(19-13)21-6-2-1-3-7-21)10-18-20-14(23)17-9-11-5-4-8-22-11/h10-11H,1-9H2,(H2,17,20,23)/b18-10-/t11-/m0/s1.
What are the key properties of 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 387.96 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9217930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).