1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea

C14H23N3OS2 — CID 88527905

IUPAC1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea
SMILESCNC(=O)NSCCSCc1cccc(CN(C)C)c1
InChIInChI=1S/C14H23N3OS2/c1-15-14(18)16-20-8-7-19-11-13-6-4-5-12(9-13)10-17(2)3/h4-6,9H,7-8,10-11H2,1-3H3,(H2,15,16,18)
InChIKeyUWBSFDJJTVJIHF-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.56
Rot. Bonds8

About 1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea

1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea (PubChem CID 88527905) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea
PubChem CID88527905
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea
SMILESCNC(=O)NSCCSCc1cccc(CN(C)C)c1
InChIInChI=1S/C14H23N3OS2/c1-15-14(18)16-20-8-7-19-11-13-6-4-5-12(9-13)10-17(2)3/h4-6,9H,7-8,10-11H2,1-3H3,(H2,15,16,18)
InChIKeyUWBSFDJJTVJIHF-UHFFFAOYSA-N
XLogP2.56
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide
CID 12952027
1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea
CID 88760654
methyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate
CID 34504925
4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one
CID 70587308
1-[3-[(dimethylamino)methyl]phenyl]-2,2-dimethylpropan-1-one
CID 58256831
3-[3-[(dimethylamino)methyl]phenyl]benzohydrazide
CID 177345259
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111504775
2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 55143408
methylaminomethyl 3-[(dimethylamino)methyl]benzoate
CID 166955135
3-[(dimethylamino)methyl]benzamide;hydrochloride
CID 68818367
1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea
CID 139316626
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea?
The IUPAC name of 1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea (CID 88527905) is 1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea.
What is the SMILES notation for 1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea?
The canonical SMILES for 1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea is CNC(=O)NSCCSCc1cccc(CN(C)C)c1.
What is the InChIKey of 1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea?
The InChIKey is UWBSFDJJTVJIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-15-14(18)16-20-8-7-19-11-13-6-4-5-12(9-13)10-17(2)3/h4-6,9H,7-8,10-11H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea?
1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea has a molecular weight of 313.49 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylsulfanyl]-3-methylurea is sourced from PubChem (CID 88527905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).