1-[4-(difluoromethylsulfanyl)phenyl]-3-[[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]thiourea

C18H18F2N4O2S3 — CID 2083237

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(SC(F)F)cc1)[C@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C18H18F2N4O2S3/c19-17(20)29-12-7-5-11(6-8-12)21-18(27)23-22-15(25)13-3-1-9-24(13)16(26)14-4-2-10-28-14/h2,4-8,10,13,17H,1,3,9H2,(H,22,25)(H2,21,23,27)/t13-/m1/s1
InChIKeyOMWFBEQLQASRQS-CYBMUJFWSA-N
MW456.57 g/mol
LogP3.69
Rot. Bonds5

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]thiourea (PubChem CID 2083237) has the molecular formula C18H18F2N4O2S3 and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]thiourea
PubChem CID2083237
Molecular FormulaC18H18F2N4O2S3
Molecular Weight456.57 g/mol
Exact Mass456.06
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(SC(F)F)cc1)[C@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C18H18F2N4O2S3/c19-17(20)29-12-7-5-11(6-8-12)21-18(27)23-22-15(25)13-3-1-9-24(13)16(26)14-4-2-10-28-14/h2,4-8,10,13,17H,1,3,9H2,(H,22,25)(H2,21,23,27)/t13-/m1/s1
InChIKeyOMWFBEQLQASRQS-CYBMUJFWSA-N
XLogP3.69
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(difluoromethylsulfanyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 78773608
N-(4-acetamidophenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 18225954
(2R)-N-[4-(phenylcarbamoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 32953422
2-methyl-3-[4-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoic acid
CID 120540851
ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate
CID 55929773
(2S)-N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 1203465
N-(2,3-dihydro-1H-inden-5-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42908057
N-[4-(methylcarbamoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 86922399
N-(3-fluoro-4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 51159772
(2R)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2089690
(2S)-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 46580849
N-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844859

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]thiourea (CID 2083237) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]thiourea is O=C(NNC(=S)Nc1ccc(SC(F)F)cc1)[C@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]thiourea?
The InChIKey is OMWFBEQLQASRQS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18F2N4O2S3/c19-17(20)29-12-7-5-11(6-8-12)21-18(27)23-22-15(25)13-3-1-9-24(13)16(26)14-4-2-10-28-14/h2,4-8,10,13,17H,1,3,9H2,(H,22,25)(H2,21,23,27)/t13-/m1/s1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]thiourea has a molecular weight of 456.57 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]thiourea is sourced from PubChem (CID 2083237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).