1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea

C14H16BrN3S2 — CID 3003359

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea
SMILESCc1cc(C)nc(NC(=S)NCCc2ccc(Br)s2)c1
InChIInChI=1S/C14H16BrN3S2/c1-9-7-10(2)17-13(8-9)18-14(19)16-6-5-11-3-4-12(15)20-11/h3-4,7-8H,5-6H2,1-2H3,(H2,16,17,18,19)
InChIKeySHJWGWIKUIVKAW-UHFFFAOYSA-N
MW370.34 g/mol
LogP4.05
Rot. Bonds4

About 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea

1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea (PubChem CID 3003359) has the molecular formula C14H16BrN3S2 and a molecular weight of 370.34 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea
PubChem CID3003359
Molecular FormulaC14H16BrN3S2
Molecular Weight370.34 g/mol
Exact Mass369.00
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea
SMILESCc1cc(C)nc(NC(=S)NCCc2ccc(Br)s2)c1
InChIInChI=1S/C14H16BrN3S2/c1-9-7-10(2)17-13(8-9)18-14(19)16-6-5-11-3-4-12(15)20-11/h3-4,7-8H,5-6H2,1-2H3,(H2,16,17,18,19)
InChIKeySHJWGWIKUIVKAW-UHFFFAOYSA-N
XLogP4.05
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Bromopyridin-2-yl)-3-(2-thiophen-2-ylethyl)thiourea
CID 3002121
5-bromo-N-(4,6-dimethylpyridin-2-yl)thiophene-2-sulfonamide
CID 6603298
N-(4,6-dimethyl-2-pyridinyl)-4-thiophen-3-ylpiperazine-1-carbothioamide
CID 53257177
1-[2-(5-Bromo-2-thienyl)ethyl]-3-(2-pyridyl)thiourea
CID 3003356
5-bromo-N-(4,6-dimethyl-2-pyridinyl)thiophene-2-sulfonamide
CID 4149042
N-[5-[(2-bromo-6-fluorophenyl)methylamino]-4-methylthiophen-2-yl]sulfanyl-6-fluoropyridin-2-amine
CID 146430510
1-[2-(5-Bromo-2-thienyl)ethyl]-3-(5-methyl-2-pyridyl)thiourea
CID 3003354
1-(5-Bromo-2-pyridyl)-3-[2-(5-bromo-2-thienyl)ethyl]thiourea
CID 3003357
1-[2-(5-Bromo-2-thienyl)ethyl]-3-(6-methyl-2-pyridyl)thiourea
CID 3003358
N-[(5-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 60745100
6-fluoro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
CID 61397670
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluoropyridin-2-amine
CID 61397715

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea (CID 3003359) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea is Cc1cc(C)nc(NC(=S)NCCc2ccc(Br)s2)c1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The InChIKey is SHJWGWIKUIVKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S2/c1-9-7-10(2)17-13(8-9)18-14(19)16-6-5-11-3-4-12(15)20-11/h3-4,7-8H,5-6H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea?
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea has a molecular weight of 370.34 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethyl-2-pyridinyl)thiourea is sourced from PubChem (CID 3003359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).