3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea

C8H12ClN3OS3 — CID 57087631

IUPAC3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea
SMILESCN(S)C(=O)NCCSCc1csc(Cl)n1
InChIInChI=1S/C8H12ClN3OS3/c1-12(14)8(13)10-2-3-15-4-6-5-16-7(9)11-6/h5,14H,2-4H2,1H3,(H,10,13)
InChIKeyLIHUVUSUEWKUMQ-UHFFFAOYSA-N
MW297.86 g/mol
LogP2.52
Rot. Bonds5

About 3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea

3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea (PubChem CID 57087631) has the molecular formula C8H12ClN3OS3 and a molecular weight of 297.86 g/mol. Its IUPAC name is 3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea.

Molecular Properties

Compound Name3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea
PubChem CID57087631
Molecular FormulaC8H12ClN3OS3
Molecular Weight297.86 g/mol
Exact Mass296.98
IUPAC Name3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea
SMILESCN(S)C(=O)NCCSCc1csc(Cl)n1
InChIInChI=1S/C8H12ClN3OS3/c1-12(14)8(13)10-2-3-15-4-6-5-16-7(9)11-6/h5,14H,2-4H2,1H3,(H,10,13)
InChIKeyLIHUVUSUEWKUMQ-UHFFFAOYSA-N
XLogP2.52
TPSA45.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 52.52
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-chloropyrimidin-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea
CID 88795306
1-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]-1-sulfanylurea
CID 56981896
1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea
CID 88760654
1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol
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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
(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;sulfane
CID 173155448
2-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide
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1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 70482832
4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 107746403
N-(2-benzylsulfanylethyl)-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 56789231
(E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride
CID 173321756
N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 172890246

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea?
The IUPAC name of 3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea (CID 57087631) is 3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea.
What is the SMILES notation for 3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea?
The canonical SMILES for 3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea is CN(S)C(=O)NCCSCc1csc(Cl)n1.
What is the InChIKey of 3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea?
The InChIKey is LIHUVUSUEWKUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3OS3/c1-12(14)8(13)10-2-3-15-4-6-5-16-7(9)11-6/h5,14H,2-4H2,1H3,(H,10,13).
What are the key properties of 3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea?
3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea has a molecular weight of 297.86 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea is sourced from PubChem (CID 57087631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).