1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea

C22H22N4OS2 — CID 6590973

IUPAC1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C22H22N4OS2/c27-21(25-26-22(28)24-18-11-13-7-8-14(18)10-13)16-12-19(20-6-3-9-29-20)23-17-5-2-1-4-15(16)17/h1-6,9,12-14,18H,7-8,10-11H2,(H,25,27)(H2,24,26,28)/t13-,14+,18-/m0/s1
InChIKeyHBJGPBCIRSYKCQ-IYOUNJFTSA-N
MW422.58 g/mol
LogP4.26
Rot. Bonds3

About 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea

1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea (PubChem CID 6590973) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
PubChem CID6590973
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C22H22N4OS2/c27-21(25-26-22(28)24-18-11-13-7-8-14(18)10-13)16-12-19(20-6-3-9-29-20)23-17-5-2-1-4-15(16)17/h1-6,9,12-14,18H,7-8,10-11H2,(H,25,27)(H2,24,26,28)/t13-,14+,18-/m0/s1
InChIKeyHBJGPBCIRSYKCQ-IYOUNJFTSA-N
XLogP4.26
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
CID 5163035
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 129376502
1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
CID 17375034
N'-phenyl-2-thiophen-2-ylquinoline-4-carbohydrazide
CID 78774952
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea
CID 11919283
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(3-hydroxynaphthalene-2-carbonyl)amino]thiourea
CID 98552547
N-[2-(cyclopropanecarbonylamino)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 32968803
N-(2-bicyclo[2.2.1]heptanyl)-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 166211140
N'-[2-(4-methoxyphenyl)acetyl]-2-thiophen-2-ylquinoline-4-carbohydrazide
CID 31835498
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 120946099
N-(pyrrolidin-2-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;dihydrochloride
CID 119509830
N-[4-[[(2-thiophen-2-ylquinoline-4-carbonyl)amino]carbamoyl]-1,3-thiazol-2-yl]acetamide
CID 43070381

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea?
The IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea (CID 6590973) is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea?
The canonical SMILES for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea is O=C(NNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2)c1cc(-c2cccs2)nc2ccccc12.
What is the InChIKey of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea?
The InChIKey is HBJGPBCIRSYKCQ-IYOUNJFTSA-N. The full InChI is InChI=1S/C22H22N4OS2/c27-21(25-26-22(28)24-18-11-13-7-8-14(18)10-13)16-12-19(20-6-3-9-29-20)23-17-5-2-1-4-15(16)17/h1-6,9,12-14,18H,7-8,10-11H2,(H,25,27)(H2,24,26,28)/t13-,14+,18-/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea?
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea has a molecular weight of 422.58 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea is sourced from PubChem (CID 6590973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).