3-[2-[(2-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea

C9H13ClN4OS2 — CID 88795306

IUPAC3-[2-[(2-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea
SMILESCN(S)C(=O)NCCSCc1ccnc(Cl)n1
InChIInChI=1S/C9H13ClN4OS2/c1-14(16)9(15)12-4-5-17-6-7-2-3-11-8(10)13-7/h2-3,16H,4-6H2,1H3,(H,12,15)
InChIKeyGUHAMIFXPSHKHA-UHFFFAOYSA-N
MW292.82 g/mol
LogP1.85
Rot. Bonds5

About 3-[2-[(2-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea

3-[2-[(2-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea (PubChem CID 88795306) has the molecular formula C9H13ClN4OS2 and a molecular weight of 292.82 g/mol. Its IUPAC name is 3-[2-[(2-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea.

Molecular Properties

Compound Name3-[2-[(2-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea
PubChem CID88795306
Molecular FormulaC9H13ClN4OS2
Molecular Weight292.82 g/mol
Exact Mass292.02
IUPAC Name3-[2-[(2-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea
SMILESCN(S)C(=O)NCCSCc1ccnc(Cl)n1
InChIInChI=1S/C9H13ClN4OS2/c1-14(16)9(15)12-4-5-17-6-7-2-3-11-8(10)13-7/h2-3,16H,4-6H2,1H3,(H,12,15)
InChIKeyGUHAMIFXPSHKHA-UHFFFAOYSA-N
XLogP1.85
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.82
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea
CID 57087631
1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea
CID 56981896
(2-chloropyrimidin-4-yl)methylcarbamic acid
CID 118959185
3-[[2-[acetyl(methyl)amino]pyrimidin-4-yl]methylsulfanyl]-N,N-dimethylpropanamide
CID 58279622
(2-chloropyrimidin-4-yl)methyl acetate
CID 121394527
2-chloro-4-[(2-chloropyrimidin-4-yl)methyl]pyrimidine
CID 167592887
3-[2-[(5-hydroxy-2-pyridinyl)methylamino]ethyl]-1-methyl-1-sulfanylurea
CID 57028120
N-[(2-chloropyrimidin-4-yl)methyl]-N-methylpropan-2-amine
CID 130536221
3-(2-hydroxyethyl)-1-methyl-1-sulfanylurea
CID 88764486
3-[(2-chloropyrimidin-4-yl)amino]-N,N-diethylpropanamide
CID 115695349
2-[(2-chloropyrimidin-4-yl)-methylamino]-N-methylacetamide
CID 62342254
2-(2-chloropyrimidin-4-yl)oxy-N,N-dimethylacetamide
CID 165113375

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea?
The IUPAC name of 3-[2-[(2-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea (CID 88795306) is 3-[2-[(2-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea.
What is the SMILES notation for 3-[2-[(2-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea?
The canonical SMILES for 3-[2-[(2-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea is CN(S)C(=O)NCCSCc1ccnc(Cl)n1.
What is the InChIKey of 3-[2-[(2-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea?
The InChIKey is GUHAMIFXPSHKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4OS2/c1-14(16)9(15)12-4-5-17-6-7-2-3-11-8(10)13-7/h2-3,16H,4-6H2,1H3,(H,12,15).
What are the key properties of 3-[2-[(2-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea?
3-[2-[(2-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea has a molecular weight of 292.82 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea is sourced from PubChem (CID 88795306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).