1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea

C18H28N2OS — CID 17283653

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCC(C)c1cccc(C(C)C)c1NC(=S)NCC1CCCO1
InChIInChI=1S/C18H28N2OS/c1-12(2)15-8-5-9-16(13(3)4)17(15)20-18(22)19-11-14-7-6-10-21-14/h5,8-9,12-14H,6-7,10-11H2,1-4H3,(H2,19,20,22)
InChIKeyDQVLESYHBZCKHI-UHFFFAOYSA-N
MW320.50 g/mol
LogP4.40
Rot. Bonds5

About 1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea

1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 17283653) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID17283653
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCC(C)c1cccc(C(C)C)c1NC(=S)NCC1CCCO1
InChIInChI=1S/C18H28N2OS/c1-12(2)15-8-5-9-16(13(3)4)17(15)20-18(22)19-11-14-7-6-10-21-14/h5,8-9,12-14H,6-7,10-11H2,1-4H3,(H2,19,20,22)
InChIKeyDQVLESYHBZCKHI-UHFFFAOYSA-N
XLogP4.40
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8790889
1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 800709
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 8538626
1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 131865654
1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 43384857
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea
CID 4767492
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 8659316

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea (CID 17283653) is 1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea is CC(C)c1cccc(C(C)C)c1NC(=S)NCC1CCCO1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is DQVLESYHBZCKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-12(2)15-8-5-9-16(13(3)4)17(15)20-18(22)19-11-14-7-6-10-21-14/h5,8-9,12-14H,6-7,10-11H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 320.50 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 17283653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).