1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea

C8H12ClN3OS3 — CID 88760654

IUPAC1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea
SMILESCNC(=O)NSCCSCc1csc(Cl)n1
InChIInChI=1S/C8H12ClN3OS3/c1-10-8(13)12-16-3-2-14-4-6-5-15-7(9)11-6/h5H,2-4H2,1H3,(H2,10,12,13)
InChIKeyUTPRKPZHGRQAIO-UHFFFAOYSA-N
MW297.86 g/mol
LogP2.61
Rot. Bonds6

About 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea

1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea (PubChem CID 88760654) has the molecular formula C8H12ClN3OS3 and a molecular weight of 297.86 g/mol. Its IUPAC name is 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea
PubChem CID88760654
Molecular FormulaC8H12ClN3OS3
Molecular Weight297.86 g/mol
Exact Mass296.98
IUPAC Name1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea
SMILESCNC(=O)NSCCSCc1csc(Cl)n1
InChIInChI=1S/C8H12ClN3OS3/c1-10-8(13)12-16-3-2-14-4-6-5-15-7(9)11-6/h5H,2-4H2,1H3,(H2,10,12,13)
InChIKeyUTPRKPZHGRQAIO-UHFFFAOYSA-N
XLogP2.61
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea
CID 88527905
1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea
CID 88768821
1-methyl-3-[2-[2-(5-methyl-1,2-oxazol-4-yl)ethylsulfanyl]ethylsulfanyl]urea
CID 88760730
3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
CID 135849574
2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-methylacetamide
CID 38636430
1-methyl-3-[3-(1,3-thiazol-2-ylamino)propylsulfanyl]urea
CID 88761395
methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 43617626
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]-2-methylpropanoic acid
CID 64914510
N-(4-chlorophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16909032
(2-chloro-1,3-thiazol-4-yl)methanesulfonamide
CID 130552751
3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal
CID 130672815

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea?
The IUPAC name of 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea (CID 88760654) is 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea.
What is the SMILES notation for 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea?
The canonical SMILES for 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea is CNC(=O)NSCCSCc1csc(Cl)n1.
What is the InChIKey of 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea?
The InChIKey is UTPRKPZHGRQAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3OS3/c1-10-8(13)12-16-3-2-14-4-6-5-15-7(9)11-6/h5H,2-4H2,1H3,(H2,10,12,13).
What are the key properties of 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea?
1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea has a molecular weight of 297.86 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea is sourced from PubChem (CID 88760654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).