1-benzyl-3-(3-methoxypropyl)thiourea

C12H18N2OS — CID 19649292

IUPAC1-benzyl-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCc1ccccc1
InChIInChI=1S/C12H18N2OS/c1-15-9-5-8-13-12(16)14-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H2,13,14,16)
InChIKeyRBMKBOCFJJNDTP-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.69
Rot. Bonds6

About 1-benzyl-3-(3-methoxypropyl)thiourea

1-benzyl-3-(3-methoxypropyl)thiourea (PubChem CID 19649292) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-benzyl-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3-methoxypropyl)thiourea
PubChem CID19649292
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-benzyl-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCc1ccccc1
InChIInChI=1S/C12H18N2OS/c1-15-9-5-8-13-12(16)14-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H2,13,14,16)
InChIKeyRBMKBOCFJJNDTP-UHFFFAOYSA-N
XLogP1.69
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575039
1-benzyl-3-undecylthiourea
CID 19651318
1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea
CID 103723905
1-benzyl-3-propylthiourea
CID 12725927
1-(3-methoxypropyl)-3-(2-phenylphenyl)thiourea
CID 19711809
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 19324828
1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 103618329
1-[2-(2-methoxyethyl)phenyl]-3-(3-methoxypropyl)thiourea
CID 102846832
N'-benzyl-N-(3-methoxypropyl)ethane-1,2-diamine;carbanide;methoxymethane;uranium(2+)
CID 169243785
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea
CID 94830952
1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea
CID 17283317

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-benzyl-3-(3-methoxypropyl)thiourea (CID 19649292) is 1-benzyl-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-benzyl-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(3-methoxypropyl)thiourea?
The InChIKey is RBMKBOCFJJNDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-15-9-5-8-13-12(16)14-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H2,13,14,16).
What are the key properties of 1-benzyl-3-(3-methoxypropyl)thiourea?
1-benzyl-3-(3-methoxypropyl)thiourea has a molecular weight of 238.36 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 19649292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).