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

C11H13Cl2N5OS — CID 88707399

IUPAC1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea
SMILESCN(C(=O)NS)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIInChI=1S/C11H13Cl2N5OS/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)
InChIKeyIUYSWKOBKGMIPU-UHFFFAOYSA-N
MW334.23 g/mol
LogP2.36
Rot. Bonds2

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

1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea (PubChem CID 88707399) has the molecular formula C11H13Cl2N5OS and a molecular weight of 334.23 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea.

Molecular Properties

Compound Name1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea
PubChem CID88707399
Molecular FormulaC11H13Cl2N5OS
Molecular Weight334.23 g/mol
Exact Mass333.02
IUPAC Name1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea
SMILESCN(C(=O)NS)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIInChI=1S/C11H13Cl2N5OS/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)
InChIKeyIUYSWKOBKGMIPU-UHFFFAOYSA-N
XLogP2.36
TPSA68.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 36354
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CID 51763
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CID 12699315
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CID 44408210
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CID 701904
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CID 12406841
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CID 13805911
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CID 978037
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CID 90274
CID 90274

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?
The IUPAC name of 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea (CID 88707399) is 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea.
What is the SMILES notation for 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea?
The canonical SMILES for 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea is CN(C(=O)NS)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1.
What is the InChIKey of 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea?
The InChIKey is IUYSWKOBKGMIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N5OS/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).
What are the key properties of 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea?
1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea has a molecular weight of 334.23 g/mol, XLogP of 2.36, 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 is sourced from PubChem (CID 88707399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).