1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea

C14H20N2OS3 — CID 71901881

IUPAC1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1cccc(C2SCCCS2)c1
InChIInChI=1S/C14H20N2OS3/c1-17-7-6-15-14(18)16-12-5-2-4-11(10-12)13-19-8-3-9-20-13/h2,4-5,10,13H,3,6-9H2,1H3,(H2,15,16,18)
InChIKeyGLCFTIHXMFGXHT-UHFFFAOYSA-N
MW328.53 g/mol
LogP3.49
Rot. Bonds5

About 1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea

1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea (PubChem CID 71901881) has the molecular formula C14H20N2OS3 and a molecular weight of 328.53 g/mol. Its IUPAC name is 1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea
PubChem CID71901881
Molecular FormulaC14H20N2OS3
Molecular Weight328.53 g/mol
Exact Mass328.07
IUPAC Name1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1cccc(C2SCCCS2)c1
InChIInChI=1S/C14H20N2OS3/c1-17-7-6-15-14(18)16-12-5-2-4-11(10-12)13-19-8-3-9-20-13/h2,4-5,10,13H,3,6-9H2,1H3,(H2,15,16,18)
InChIKeyGLCFTIHXMFGXHT-UHFFFAOYSA-N
XLogP3.49
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[3-(1,3-dithian-2-yl)phenyl]-2-methoxyacetamide
CID 32967833
2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride
CID 120983933
1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 55699175
N-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55498469
N-[3-(1,3-dithian-2-yl)phenyl]furan-3-carboxamide
CID 27022341
1-(3,5-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8658308
1-(3-cyclohexylphenyl)-3-ethylthiourea
CID 142494199
1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8660360
1-(2,6-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8657463
N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787770
4-(dimethylsulfamoyl)-N-[3-(1,3-dithian-2-yl)phenyl]benzamide
CID 27842666
3-(3,4-difluorophenyl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide
CID 46576054

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea (CID 71901881) is 1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)Nc1cccc(C2SCCCS2)c1.
What is the InChIKey of 1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is GLCFTIHXMFGXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS3/c1-17-7-6-15-14(18)16-12-5-2-4-11(10-12)13-19-8-3-9-20-13/h2,4-5,10,13H,3,6-9H2,1H3,(H2,15,16,18).
What are the key properties of 1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea?
1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 328.53 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 71901881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).