1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea

C15H19N7OS — CID 9409797

IUPAC1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)NC[C@H]1CCCO1)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C15H19N7OS/c1-11(18-19-15(24)16-9-14-6-3-7-23-14)12-4-2-5-13(8-12)22-10-17-20-21-22/h2,4-5,8,10,14H,3,6-7,9H2,1H3,(H2,16,19,24)/b18-11-/t14-/m1/s1
InChIKeyQZURWVMXUGOZQC-JVVDOCDTSA-N
MW345.43 g/mol
LogP1.03
Rot. Bonds5

About 1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea

1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea (PubChem CID 9409797) has the molecular formula C15H19N7OS and a molecular weight of 345.43 g/mol. Its IUPAC name is 1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea
PubChem CID9409797
Molecular FormulaC15H19N7OS
Molecular Weight345.43 g/mol
Exact Mass345.14
IUPAC Name1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)NC[C@H]1CCCO1)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C15H19N7OS/c1-11(18-19-15(24)16-9-14-6-3-7-23-14)12-4-2-5-13(8-12)22-10-17-20-21-22/h2,4-5,8,10,14H,3,6-7,9H2,1H3,(H2,16,19,24)/b18-11-/t14-/m1/s1
InChIKeyQZURWVMXUGOZQC-JVVDOCDTSA-N
XLogP1.03
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634
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-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
1-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135571796
1-[(Z)-1-(2-fluorophenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9410454
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea
CID 9216221
1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9257630
1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409720
diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium
CID 135571795

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea?
The IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea (CID 9409797) is 1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea.
What is the SMILES notation for 1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea?
The canonical SMILES for 1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea is C/C(=N/NC(=S)NC[C@H]1CCCO1)c1cccc(-n2cnnn2)c1.
What is the InChIKey of 1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea?
The InChIKey is QZURWVMXUGOZQC-JVVDOCDTSA-N. The full InChI is InChI=1S/C15H19N7OS/c1-11(18-19-15(24)16-9-14-6-3-7-23-14)12-4-2-5-13(8-12)22-10-17-20-21-22/h2,4-5,8,10,14H,3,6-7,9H2,1H3,(H2,16,19,24)/b18-11-/t14-/m1/s1.
What are the key properties of 1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea?
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea has a molecular weight of 345.43 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 9409797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).