1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride

C11H14Cl3N5OS — CID 88707398

IUPAC1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride
SMILESCN(C(=O)NS)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1.Cl
InChIInChI=1S/C11H13Cl2N5OS.ClH/c1-18(11(19)17-20)6-4-7(12)9(8(13)5-6)16-10-14-2-3-15-10;/h4-5,20H,2-3H2,1H3,(H,17,19)(H2,14,15,16);1H
InChIKeyJKJRSCMLVGMILC-UHFFFAOYSA-N
MW370.69 g/mol
LogP2.78
Rot. Bonds2

About 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride

1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride (PubChem CID 88707398) has the molecular formula C11H14Cl3N5OS and a molecular weight of 370.69 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride.

Molecular Properties

Compound Name1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride
PubChem CID88707398
Molecular FormulaC11H14Cl3N5OS
Molecular Weight370.69 g/mol
Exact Mass369.00
IUPAC Name1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride
SMILESCN(C(=O)NS)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1.Cl
InChIInChI=1S/C11H13Cl2N5OS.ClH/c1-18(11(19)17-20)6-4-7(12)9(8(13)5-6)16-10-14-2-3-15-10;/h4-5,20H,2-3H2,1H3,(H,17,19)(H2,14,15,16);1H
InChIKeyJKJRSCMLVGMILC-UHFFFAOYSA-N
XLogP2.78
TPSA68.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.69
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride?
The IUPAC name of 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride (CID 88707398) is 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride.
What is the SMILES notation for 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride?
The canonical SMILES for 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride is CN(C(=O)NS)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1.Cl.
What is the InChIKey of 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride?
The InChIKey is JKJRSCMLVGMILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N5OS.ClH/c1-18(11(19)17-20)6-4-7(12)9(8(13)5-6)16-10-14-2-3-15-10;/h4-5,20H,2-3H2,1H3,(H,17,19)(H2,14,15,16);1H.
What are the key properties of 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride?
1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride has a molecular weight of 370.69 g/mol, XLogP of 2.78, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride is sourced from PubChem (CID 88707398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).