1-(3-methyloxolan-3-yl)-3-phenylthiourea

C12H16N2OS — CID 115766471

IUPAC1-(3-methyloxolan-3-yl)-3-phenylthiourea
SMILESCC1(NC(=S)Nc2ccccc2)CCOC1
InChIInChI=1S/C12H16N2OS/c1-12(7-8-15-9-12)14-11(16)13-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,13,14,16)
InChIKeySKRRMCZLAVJWRB-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.15
Rot. Bonds2

About 1-(3-methyloxolan-3-yl)-3-phenylthiourea

1-(3-methyloxolan-3-yl)-3-phenylthiourea (PubChem CID 115766471) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-(3-methyloxolan-3-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(3-methyloxolan-3-yl)-3-phenylthiourea
PubChem CID115766471
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name1-(3-methyloxolan-3-yl)-3-phenylthiourea
SMILESCC1(NC(=S)Nc2ccccc2)CCOC1
InChIInChI=1S/C12H16N2OS/c1-12(7-8-15-9-12)14-11(16)13-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,13,14,16)
InChIKeySKRRMCZLAVJWRB-UHFFFAOYSA-N
XLogP2.15
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-methyloxolan-3-yl)-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Phenyl-3-((tetrahydrofuran-2-yl)methyl)thiourea
CID 2867709
Thiourea, N-(2-(ethenyloxy)ethyl)-N'-phenyl-
CID 3067952
3-(2-Methoxyethyl)-1-phenyl-1-propan-2-ylthiourea
CID 5176938
1-(2-Methyl-2-morpholin-4-ylpropyl)-3-phenylthiourea
CID 4417939
N,N-dimethyl-N'-(4-morpholinophenyl)thiourea
CID 2731347
[Bis(2-methoxyethyl)amino](phenylamino)methane-1-thione
CID 2327067
4-Morpholinecarbothioamide, 2,6-dimethyl-N-phenyl-
CID 2927976
N-[4-(dimethylamino)phenyl]-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 3309540
Thiourea, N-(1,1-dimethylethyl)-N'-phenyl-
CID 698362
1-(4-Methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2897144
1-(3-Methylphenyl)-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2900918
Thiourea, N-(3-(2-methylpropoxy)-2-(1-pyrrolidinyl)propyl)-N'-phenyl-, monohydrochloride
CID 3070380

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyloxolan-3-yl)-3-phenylthiourea?
The IUPAC name of 1-(3-methyloxolan-3-yl)-3-phenylthiourea (CID 115766471) is 1-(3-methyloxolan-3-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(3-methyloxolan-3-yl)-3-phenylthiourea?
The canonical SMILES for 1-(3-methyloxolan-3-yl)-3-phenylthiourea is CC1(NC(=S)Nc2ccccc2)CCOC1.
What is the InChIKey of 1-(3-methyloxolan-3-yl)-3-phenylthiourea?
The InChIKey is SKRRMCZLAVJWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-12(7-8-15-9-12)14-11(16)13-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,13,14,16).
What are the key properties of 1-(3-methyloxolan-3-yl)-3-phenylthiourea?
1-(3-methyloxolan-3-yl)-3-phenylthiourea has a molecular weight of 236.34 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyloxolan-3-yl)-3-phenylthiourea is sourced from PubChem (CID 115766471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).