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

C11H14N4S2 — CID 3001098

IUPAC1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCn1cccc1CCNC(=S)Nc1nccs1
InChIInChI=1S/C11H14N4S2/c1-15-7-2-3-9(15)4-5-12-10(16)14-11-13-6-8-17-11/h2-3,6-8H,4-5H2,1H3,(H2,12,13,14,16)
InChIKeyQWAJHAQEJKTIBY-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.01
Rot. Bonds4

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

1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001098) has the molecular formula C11H14N4S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001098
Molecular FormulaC11H14N4S2
Molecular Weight266.39 g/mol
Exact Mass266.07
IUPAC Name1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCn1cccc1CCNC(=S)Nc1nccs1
InChIInChI=1S/C11H14N4S2/c1-15-7-2-3-9(15)4-5-12-10(16)14-11-13-6-8-17-11/h2-3,6-8H,4-5H2,1H3,(H2,12,13,14,16)
InChIKeyQWAJHAQEJKTIBY-UHFFFAOYSA-N
XLogP2.01
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-naphthalen-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea
CID 19703671
1-[2-(3-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
CID 3001163
1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
CID 22923229
1-methyl-N-(1,3-thiazol-2-yl)pyrrole-2-carboxamide
CID 2999793
1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea
CID 59088066
1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 117060575
N-(1,3-thiazol-2-ylcarbamothioyl)propanamide
CID 916869
2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 20865151
1-(2-piperidin-2-ylethyl)-3-(1,3-thiazol-2-yl)thiourea
CID 20980166
N-[2-(2-fluorophenyl)ethyl]-N'-(1,3-thiazol-2-yl)oxamide
CID 2266097
(Z)-3-phenyl-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide
CID 92527231
1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea
CID 104693343

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3001098) is 1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is Cn1cccc1CCNC(=S)Nc1nccs1.
What is the InChIKey of 1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is QWAJHAQEJKTIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S2/c1-15-7-2-3-9(15)4-5-12-10(16)14-11-13-6-8-17-11/h2-3,6-8H,4-5H2,1H3,(H2,12,13,14,16).
What are the key properties of 1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 266.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).