1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea

C10H17N3S2 — CID 115616247

IUPAC1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea
SMILESCCCCNC(=S)NC(C)c1nccs1
InChIInChI=1S/C10H17N3S2/c1-3-4-5-12-10(14)13-8(2)9-11-6-7-15-9/h6-8H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyYJPGXULAMPSFQT-UHFFFAOYSA-N
MW243.40 g/mol
LogP2.47
Rot. Bonds5

About 1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea

1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea (PubChem CID 115616247) has the molecular formula C10H17N3S2 and a molecular weight of 243.40 g/mol. Its IUPAC name is 1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea
PubChem CID115616247
Molecular FormulaC10H17N3S2
Molecular Weight243.40 g/mol
Exact Mass243.09
IUPAC Name1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea
SMILESCCCCNC(=S)NC(C)c1nccs1
InChIInChI=1S/C10H17N3S2/c1-3-4-5-12-10(14)13-8(2)9-11-6-7-15-9/h6-8H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyYJPGXULAMPSFQT-UHFFFAOYSA-N
XLogP2.47
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
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

N-[1-(1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 46785149
1-[1-(4-bromophenyl)ethyl]-3-butylthiourea
CID 78751867
1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea
CID 7943701
2-hydroxy-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 130693463
1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea
CID 115579585
2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 63613076
2-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 144903789
(2R)-2-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]butan-1-ol
CID 96824361
(2R)-2-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]butan-1-ol
CID 96824359
2-(aminomethyl)-2-ethyl-N-[1-(1,3-thiazol-2-yl)ethyl]butanamide
CID 113308977
2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 65224155
1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea
CID 115570634

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea?
The IUPAC name of 1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea (CID 115616247) is 1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea?
The canonical SMILES for 1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea is CCCCNC(=S)NC(C)c1nccs1.
What is the InChIKey of 1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea?
The InChIKey is YJPGXULAMPSFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S2/c1-3-4-5-12-10(14)13-8(2)9-11-6-7-15-9/h6-8H,3-5H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea?
1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea has a molecular weight of 243.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea is sourced from PubChem (CID 115616247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).