1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea

C19H30N2O2S — CID 17368880

IUPAC1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea
SMILESCC(C)OCCCNC(=S)N(Cc1ccccc1)CC1CCCO1
InChIInChI=1S/C19H30N2O2S/c1-16(2)22-13-7-11-20-19(24)21(15-18-10-6-12-23-18)14-17-8-4-3-5-9-17/h3-5,8-9,16,18H,6-7,10-15H2,1-2H3,(H,20,24)
InChIKeyNONRRRPTVYZTEJ-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.36
Rot. Bonds9

About 1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea

1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea (PubChem CID 17368880) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea
PubChem CID17368880
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea
SMILESCC(C)OCCCNC(=S)N(Cc1ccccc1)CC1CCCO1
InChIInChI=1S/C19H30N2O2S/c1-16(2)22-13-7-11-20-19(24)21(15-18-10-6-12-23-18)14-17-8-4-3-5-9-17/h3-5,8-9,16,18H,6-7,10-15H2,1-2H3,(H,20,24)
InChIKeyNONRRRPTVYZTEJ-UHFFFAOYSA-N
XLogP3.36
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea 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

3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 42996165
4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
CID 119182310
(2S)-2-amino-N-benzyl-N-(oxolan-2-ylmethyl)propanamide
CID 119302482
1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea
CID 7027975
1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510896
1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40572590
(2S)-N-benzyl-2-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 97061654
4-amino-N-benzyl-N-(oxolan-2-ylmethyl)pentanamide
CID 120561181
N-benzyl-N-ethyl-2-(oxolan-2-ylmethoxy)propanamide
CID 48846486
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea
CID 3171154
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7116523
N-benzyl-N-(oxolan-2-ylmethyl)-3-piperidin-4-ylbutanamide
CID 119747376

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea?
The IUPAC name of 1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea (CID 17368880) is 1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea.
What is the SMILES notation for 1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea?
The canonical SMILES for 1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea is CC(C)OCCCNC(=S)N(Cc1ccccc1)CC1CCCO1.
What is the InChIKey of 1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea?
The InChIKey is NONRRRPTVYZTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-16(2)22-13-7-11-20-19(24)21(15-18-10-6-12-23-18)14-17-8-4-3-5-9-17/h3-5,8-9,16,18H,6-7,10-15H2,1-2H3,(H,20,24).
What are the key properties of 1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea?
1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea has a molecular weight of 350.53 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea is sourced from PubChem (CID 17368880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).