1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea

C11H17ClN2S2 — CID 115579585

IUPAC1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea
SMILESCCCCNC(=S)NC(C)c1ccc(Cl)s1
InChIInChI=1S/C11H17ClN2S2/c1-3-4-7-13-11(15)14-8(2)9-5-6-10(12)16-9/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14,15)
InChIKeyVVGWHIPNVFAGSB-UHFFFAOYSA-N
MW276.86 g/mol
LogP3.73
Rot. Bonds5

About 1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea

1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea (PubChem CID 115579585) has the molecular formula C11H17ClN2S2 and a molecular weight of 276.86 g/mol. Its IUPAC name is 1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea
PubChem CID115579585
Molecular FormulaC11H17ClN2S2
Molecular Weight276.86 g/mol
Exact Mass276.05
IUPAC Name1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea
SMILESCCCCNC(=S)NC(C)c1ccc(Cl)s1
InChIInChI=1S/C11H17ClN2S2/c1-3-4-7-13-11(15)14-8(2)9-5-6-10(12)16-9/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14,15)
InChIKeyVVGWHIPNVFAGSB-UHFFFAOYSA-N
XLogP3.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.86
LogP ≤ 53.73
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-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea
CID 113218383
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]acetamide
CID 131207227
1-[1-(4-bromophenyl)ethyl]-3-butylthiourea
CID 78751867
1-amino-2-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]guanidine
CID 116513933
(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid
CID 107145690
2-[1-(5-chlorothiophen-2-yl)ethylamino]-N-propylpropanamide
CID 43435789
1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea
CID 115570634
N-(2-amino-2-sulfanylideneethyl)-N'-[1-(5-chlorothiophen-2-yl)ethyl]oxamide
CID 54954733
1-butyl-3-(1-pyridin-2-ylethyl)thiourea
CID 115570554
1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea
CID 115616247
1-butyl-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675256
2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanol
CID 43439192

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea?
The IUPAC name of 1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea (CID 115579585) is 1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea?
The canonical SMILES for 1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea is CCCCNC(=S)NC(C)c1ccc(Cl)s1.
What is the InChIKey of 1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea?
The InChIKey is VVGWHIPNVFAGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2S2/c1-3-4-7-13-11(15)14-8(2)9-5-6-10(12)16-9/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea?
1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea has a molecular weight of 276.86 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea is sourced from PubChem (CID 115579585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).