1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea

C14H13F7N2O2S3 — CID 2313410

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea
SMILESO=S1(=O)CC[C@@H](NC(=S)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C1
InChIInChI=1S/C14H13F7N2O2S3/c15-12(16,13(17,18)19)14(20,21)27-10-3-1-8(2-4-10)22-11(26)23-9-5-6-28(24,25)7-9/h1-4,9H,5-7H2,(H2,22,23,26)/t9-/m1/s1
InChIKeyBKHZCPYOJRVEKI-SECBINFHSA-N
MW470.46 g/mol
LogP4.04
Rot. Bonds5

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea (PubChem CID 2313410) has the molecular formula C14H13F7N2O2S3 and a molecular weight of 470.46 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea
PubChem CID2313410
Molecular FormulaC14H13F7N2O2S3
Molecular Weight470.46 g/mol
Exact Mass470.00
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea
SMILESO=S1(=O)CC[C@@H](NC(=S)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C1
InChIInChI=1S/C14H13F7N2O2S3/c15-12(16,13(17,18)19)14(20,21)27-10-3-1-8(2-4-10)22-11(26)23-9-5-6-28(24,25)7-9/h1-4,9H,5-7H2,(H2,22,23,26)/t9-/m1/s1
InChIKeyBKHZCPYOJRVEKI-SECBINFHSA-N
XLogP4.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 40785237
1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea
CID 4968946
ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate
CID 102566476
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
CID 102566913
1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea
CID 3752369
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide
CID 102566557
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
CID 7178311
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108526829
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea
CID 99648184

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea (CID 2313410) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea is O=S1(=O)CC[C@@H](NC(=S)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea?
The InChIKey is BKHZCPYOJRVEKI-SECBINFHSA-N. The full InChI is InChI=1S/C14H13F7N2O2S3/c15-12(16,13(17,18)19)14(20,21)27-10-3-1-8(2-4-10)22-11(26)23-9-5-6-28(24,25)7-9/h1-4,9H,5-7H2,(H2,22,23,26)/t9-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea has a molecular weight of 470.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea is sourced from PubChem (CID 2313410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).