1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea

C13H18N2OS — CID 8620096

IUPAC1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
SMILESCN(C(=S)NC[C@H]1CCCO1)c1ccccc1
InChIInChI=1S/C13H18N2OS/c1-15(11-6-3-2-4-7-11)13(17)14-10-12-8-5-9-16-12/h2-4,6-7,12H,5,8-10H2,1H3,(H,14,17)/t12-/m1/s1
InChIKeyUQIHCXIRFMUUPM-GFCCVEGCSA-N
MW250.37 g/mol
LogP2.18
Rot. Bonds3

About 1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea

1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea (PubChem CID 8620096) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea.

Molecular Properties

Compound Name1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
PubChem CID8620096
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
SMILESCN(C(=S)NC[C@H]1CCCO1)c1ccccc1
InChIInChI=1S/C13H18N2OS/c1-15(11-6-3-2-4-7-11)13(17)14-10-12-8-5-9-16-12/h2-4,6-7,12H,5,8-10H2,1H3,(H,14,17)/t12-/m1/s1
InChIKeyUQIHCXIRFMUUPM-GFCCVEGCSA-N
XLogP2.18
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea
CID 71903145
4-N-methyl-1-N-(oxolan-2-ylmethyl)-4-N-phenylcyclohexane-1,4-dicarboxamide
CID 109146947
4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide
CID 2983117
1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea
CID 7027975
1-[(2S)-butan-2-yl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 97313125
1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40572590
N-methyl-6-(oxolan-2-ylmethylamino)-N-phenylpyridazine-3-carboxamide
CID 109114873
1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8786019
N-methyl-5-(oxolan-2-ylmethylamino)-N-phenylpyridine-3-carboxamide
CID 109228985
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8563848
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
1-[(3-fluorophenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)thiourea
CID 16554021

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea?
The IUPAC name of 1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea (CID 8620096) is 1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea.
What is the SMILES notation for 1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea?
The canonical SMILES for 1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea is CN(C(=S)NC[C@H]1CCCO1)c1ccccc1.
What is the InChIKey of 1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea?
The InChIKey is UQIHCXIRFMUUPM-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-15(11-6-3-2-4-7-11)13(17)14-10-12-8-5-9-16-12/h2-4,6-7,12H,5,8-10H2,1H3,(H,14,17)/t12-/m1/s1.
What are the key properties of 1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea?
1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea has a molecular weight of 250.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea is sourced from PubChem (CID 8620096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).