1-(3-methylphenyl)-3-[3-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-4H-imidazol-3-ium-5-yl]urea

C19H20N7OS+ — CID 58601110

IUPAC1-(3-methylphenyl)-3-[3-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-4H-imidazol-3-ium-5-yl]urea
SMILESCc1cccc(NC(=O)NC2=NC=[N+](CCNc3ncnc4ccsc34)C2)c1
InChIInChI=1S/C19H19N7OS/c1-13-3-2-4-14(9-13)24-19(27)25-16-10-26(12-23-16)7-6-20-18-17-15(5-8-28-17)21-11-22-18/h2-5,8-9,11-12H,6-7,10H2,1H3,(H2,20,21,22,24,27)/p+1
InChIKeyDSJMPVZYCCNNBV-UHFFFAOYSA-O
MW394.48 g/mol
LogP2.69
Rot. Bonds5

About 1-(3-methylphenyl)-3-[3-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-4H-imidazol-3-ium-5-yl]urea

1-(3-methylphenyl)-3-[3-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-4H-imidazol-3-ium-5-yl]urea (PubChem CID 58601110) has the molecular formula C19H20N7OS+ and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[3-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-4H-imidazol-3-ium-5-yl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[3-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-4H-imidazol-3-ium-5-yl]urea
PubChem CID58601110
Molecular FormulaC19H20N7OS+
Molecular Weight394.48 g/mol
Exact Mass394.14
IUPAC Name1-(3-methylphenyl)-3-[3-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-4H-imidazol-3-ium-5-yl]urea
SMILESCc1cccc(NC(=O)NC2=NC=[N+](CCNc3ncnc4ccsc34)C2)c1
InChIInChI=1S/C19H19N7OS/c1-13-3-2-4-14(9-13)24-19(27)25-16-10-26(12-23-16)7-6-20-18-17-15(5-8-28-17)21-11-22-18/h2-5,8-9,11-12H,6-7,10H2,1H3,(H2,20,21,22,24,27)/p+1
InChIKeyDSJMPVZYCCNNBV-UHFFFAOYSA-O
XLogP2.69
TPSA94.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea
CID 91011551
1-[3-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]ethanone
CID 17422025
3-[2-(3-methylanilino)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 62562895
N-(5-methylhexyl)thieno[3,2-d]pyrimidin-4-amine
CID 79003294
N-methyl-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanesulfonamide
CID 102675352
N-[(1-methylcyclohexyl)methyl]thieno[3,2-d]pyrimidin-4-amine
CID 114095045
2-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethoxy]acetamide
CID 113257850
1-(3-methylphenyl)-3-thiophen-2-ylurea
CID 108889157
1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 142688456
N',N'-diethyl-N-thieno[3,2-d]pyrimidin-4-ylethane-1,2-diamine
CID 43236110
N-[2-(1-methylpiperidin-4-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 115599545
1-(3,4-dimethylphenyl)-3-(3-methylphenyl)urea
CID 2985670

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[3-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-4H-imidazol-3-ium-5-yl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[3-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-4H-imidazol-3-ium-5-yl]urea (CID 58601110) is 1-(3-methylphenyl)-3-[3-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-4H-imidazol-3-ium-5-yl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[3-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-4H-imidazol-3-ium-5-yl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[3-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-4H-imidazol-3-ium-5-yl]urea is Cc1cccc(NC(=O)NC2=NC=[N+](CCNc3ncnc4ccsc34)C2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[3-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-4H-imidazol-3-ium-5-yl]urea?
The InChIKey is DSJMPVZYCCNNBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N7OS/c1-13-3-2-4-14(9-13)24-19(27)25-16-10-26(12-23-16)7-6-20-18-17-15(5-8-28-17)21-11-22-18/h2-5,8-9,11-12H,6-7,10H2,1H3,(H2,20,21,22,24,27)/p+1.
What are the key properties of 1-(3-methylphenyl)-3-[3-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-4H-imidazol-3-ium-5-yl]urea?
1-(3-methylphenyl)-3-[3-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-4H-imidazol-3-ium-5-yl]urea has a molecular weight of 394.48 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[3-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-4H-imidazol-3-ium-5-yl]urea is sourced from PubChem (CID 58601110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).