1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

C14H19N3OS — CID 42992170

IUPAC1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccccc1/C=N/NC(=S)NCC1CCCO1
InChIInChI=1S/C14H19N3OS/c1-11-5-2-3-6-12(11)9-16-17-14(19)15-10-13-7-4-8-18-13/h2-3,5-6,9,13H,4,7-8,10H2,1H3,(H2,15,17,19)/b16-9+
InChIKeyNAGXFHFNJODOMX-CXUHLZMHSA-N
MW277.39 g/mol
LogP1.97
Rot. Bonds4

About 1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 42992170) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID42992170
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccccc1/C=N/NC(=S)NCC1CCCO1
InChIInChI=1S/C14H19N3OS/c1-11-5-2-3-6-12(11)9-16-17-14(19)15-10-13-7-4-8-18-13/h2-3,5-6,9,13H,4,7-8,10H2,1H3,(H2,15,17,19)/b16-9+
InChIKeyNAGXFHFNJODOMX-CXUHLZMHSA-N
XLogP1.97
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.97
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-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4563993
1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135726700
1-[(Z)-(4-anilinophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7602035
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 9410123
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135716333
1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409800
1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3956090
1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18272725
1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6926234
1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410306
1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9147193

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (CID 42992170) is 1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is Cc1ccccc1/C=N/NC(=S)NCC1CCCO1.
What is the InChIKey of 1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is NAGXFHFNJODOMX-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-11-5-2-3-6-12(11)9-16-17-14(19)15-10-13-7-4-8-18-13/h2-3,5-6,9,13H,4,7-8,10H2,1H3,(H2,15,17,19)/b16-9+.
What are the key properties of 1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 277.39 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 42992170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).