1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea

C20H20N4O2S2 — CID 17375034

IUPAC1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)NCC1CCCO1)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C20H20N4O2S2/c25-19(23-24-20(27)21-12-13-5-3-9-26-13)15-11-17(18-8-4-10-28-18)22-16-7-2-1-6-14(15)16/h1-2,4,6-8,10-11,13H,3,5,9,12H2,(H,23,25)(H2,21,24,27)
InChIKeyPPRUFHDVUWEXNL-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.25
Rot. Bonds4

About 1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea

1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea (PubChem CID 17375034) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
PubChem CID17375034
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)NCC1CCCO1)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C20H20N4O2S2/c25-19(23-24-20(27)21-12-13-5-3-9-26-13)15-11-17(18-8-4-10-28-18)22-16-7-2-1-6-14(15)16/h1-2,4,6-8,10-11,13H,3,5,9,12H2,(H,23,25)(H2,21,24,27)
InChIKeyPPRUFHDVUWEXNL-UHFFFAOYSA-N
XLogP3.25
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.25
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

[(2S)-oxolan-2-yl]methyl 2-thiophen-2-ylquinoline-4-carboxylate
CID 94829407
2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 2862861
1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
CID 5163035
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
CID 6590973
1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27518162
2-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 1294028
2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 25272573
2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 3414776
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 166203947
2-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 2886977
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
N-(pyrrolidin-2-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;dihydrochloride
CID 119509830

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea (CID 17375034) is 1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea is O=C(NNC(=S)NCC1CCCO1)c1cc(-c2cccs2)nc2ccccc12.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea?
The InChIKey is PPRUFHDVUWEXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c25-19(23-24-20(27)21-12-13-5-3-9-26-13)15-11-17(18-8-4-10-28-18)22-16-7-2-1-6-14(15)16/h1-2,4,6-8,10-11,13H,3,5,9,12H2,(H,23,25)(H2,21,24,27).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea?
1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea has a molecular weight of 412.54 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea is sourced from PubChem (CID 17375034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).