1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea

C11H17ClN2OS2 — CID 115571244

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C11H17ClN2OS2/c1-14(8-9-4-5-10(12)17-9)11(16)13-6-3-7-15-2/h4-5H,3,6-8H2,1-2H3,(H,13,16)
InChIKeyQHZGGVRAVPTGIZ-UHFFFAOYSA-N
MW292.86 g/mol
LogP2.74
Rot. Bonds6

About 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea

1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea (PubChem CID 115571244) has the molecular formula C11H17ClN2OS2 and a molecular weight of 292.86 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea
PubChem CID115571244
Molecular FormulaC11H17ClN2OS2
Molecular Weight292.86 g/mol
Exact Mass292.05
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C11H17ClN2OS2/c1-14(8-9-4-5-10(12)17-9)11(16)13-6-3-7-15-2/h4-5H,3,6-8H2,1-2H3,(H,13,16)
InChIKeyQHZGGVRAVPTGIZ-UHFFFAOYSA-N
XLogP2.74
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.86
LogP ≤ 52.74
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'}

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Related Compounds

1-(5-Chloro-thiophen-2-ylmethyl)-1,3-dihydro-imidazole-2-thione
CID 14788187
1-[(5-Chlorothiophen-2-yl)methyl]-3-(cyclopropylmethyl)-1-methylurea
CID 40026778
1-[(5-Chlorothiophen-2-yl)methyl]-3-(2,2-difluoroethyl)-1-methylurea
CID 126811448
1-[(5-Chlorothiophen-2-yl)methyl]-3-propan-2-ylurea
CID 23548649
1-[(5-Chlorothiophen-2-yl)methyl]-3-methylurea
CID 23548650
1-Carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea
CID 142722527
4-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpiperazin-4-ium-1-carbothioamide
CID 8483745
4-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 8483746
4-[(5-chlorothiophen-2-yl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide
CID 8483750
4-[(5-chlorothiophen-2-yl)methyl]-N-methylpiperazine-1-carbothioamide
CID 8483751
4-[(5-chlorothiophen-2-yl)methyl]-N-ethylpiperazin-4-ium-1-carbothioamide
CID 8483755
4-[(5-chlorothiophen-2-yl)methyl]-N-ethylpiperazine-1-carbothioamide
CID 8483756

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea (CID 115571244) is 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea is COCCCNC(=S)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea?
The InChIKey is QHZGGVRAVPTGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2OS2/c1-14(8-9-4-5-10(12)17-9)11(16)13-6-3-7-15-2/h4-5H,3,6-8H2,1-2H3,(H,13,16).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea?
1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea has a molecular weight of 292.86 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea is sourced from PubChem (CID 115571244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).