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

C12H19ClN2OS2 — CID 113218506

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-1-methylthiourea
SMILESCCOCCCNC(=S)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C12H19ClN2OS2/c1-3-16-8-4-7-14-12(17)15(2)9-10-5-6-11(13)18-10/h5-6H,3-4,7-9H2,1-2H3,(H,14,17)
InChIKeyPBRHEZLSROAIAY-UHFFFAOYSA-N
MW306.88 g/mol
LogP3.13
Rot. Bonds7

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

1-[(5-chlorothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-1-methylthiourea (PubChem CID 113218506) has the molecular formula C12H19ClN2OS2 and a molecular weight of 306.88 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-1-methylthiourea
PubChem CID113218506
Molecular FormulaC12H19ClN2OS2
Molecular Weight306.88 g/mol
Exact Mass306.06
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-1-methylthiourea
SMILESCCOCCCNC(=S)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C12H19ClN2OS2/c1-3-16-8-4-7-14-12(17)15(2)9-10-5-6-11(13)18-10/h5-6H,3-4,7-9H2,1-2H3,(H,14,17)
InChIKeyPBRHEZLSROAIAY-UHFFFAOYSA-N
XLogP3.13
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 53.13
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-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea
CID 115571244
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxypropan-1-amine
CID 106046471
3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456213
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 115579082
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea
CID 113224031
7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid
CID 61440245
ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate
CID 86908410
2-(carbamoylamino)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 167865036
1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111239733
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(2-ethoxyethoxy)propanamide
CID 51089322

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-1-methylthiourea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-1-methylthiourea (CID 113218506) is 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-1-methylthiourea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-1-methylthiourea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-1-methylthiourea is CCOCCCNC(=S)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-1-methylthiourea?
The InChIKey is PBRHEZLSROAIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2OS2/c1-3-16-8-4-7-14-12(17)15(2)9-10-5-6-11(13)18-10/h5-6H,3-4,7-9H2,1-2H3,(H,14,17).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-1-methylthiourea?
1-[(5-chlorothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-1-methylthiourea has a molecular weight of 306.88 g/mol, XLogP of 3.13, 7 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-ethoxypropyl)-1-methylthiourea is sourced from PubChem (CID 113218506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).