1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea

C18H29N5OS2 — CID 13210774

IUPAC1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea
SMILESCc1cn(CCCNC(=S)NCCSCc2ccc(CN(C)C)o2)cn1
InChIInChI=1S/C18H29N5OS2/c1-15-11-23(14-21-15)9-4-7-19-18(25)20-8-10-26-13-17-6-5-16(24-17)12-22(2)3/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H2,19,20,25)
InChIKeyGCWDZMJINKYYSA-UHFFFAOYSA-N
MW395.60 g/mol
LogP2.63
Rot. Bonds11

About 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea

1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea (PubChem CID 13210774) has the molecular formula C18H29N5OS2 and a molecular weight of 395.60 g/mol. Its IUPAC name is 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea
PubChem CID13210774
Molecular FormulaC18H29N5OS2
Molecular Weight395.60 g/mol
Exact Mass395.18
IUPAC Name1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea
SMILESCc1cn(CCCNC(=S)NCCSCc2ccc(CN(C)C)o2)cn1
InChIInChI=1S/C18H29N5OS2/c1-15-11-23(14-21-15)9-4-7-19-18(25)20-8-10-26-13-17-6-5-16(24-17)12-22(2)3/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H2,19,20,25)
InChIKeyGCWDZMJINKYYSA-UHFFFAOYSA-N
XLogP2.63
TPSA58.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.60
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea
CID 54300435
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethylimidazol-1-yl)propyl]thiourea
CID 13210772
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-methylpyrimidin-2-amine
CID 72886323
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea
CID 74229490
3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine
CID 14434275
1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70573052
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea
CID 5159621
1-(3-chloro-4-methylphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]urea
CID 5082818
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[12-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethylidene]amino]dodecyl]-2-nitroethanimidamide
CID 54417467
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide
CID 12831860
1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea
CID 23452145
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 137345085

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea (CID 13210774) is 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea is Cc1cn(CCCNC(=S)NCCSCc2ccc(CN(C)C)o2)cn1.
What is the InChIKey of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea?
The InChIKey is GCWDZMJINKYYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5OS2/c1-15-11-23(14-21-15)9-4-7-19-18(25)20-8-10-26-13-17-6-5-16(24-17)12-22(2)3/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H2,19,20,25).
What are the key properties of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea?
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea has a molecular weight of 395.60 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea is sourced from PubChem (CID 13210774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).