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

C15H19N3O2S — CID 11919283

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea
SMILESO=C(NNC(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccccc1O
InChIInChI=1S/C15H19N3O2S/c19-13-4-2-1-3-11(13)14(20)17-18-15(21)16-12-8-9-5-6-10(12)7-9/h1-4,9-10,12,19H,5-8H2,(H,17,20)(H2,16,18,21)/t9-,10+,12+/m0/s1
InChIKeyPFXJPYVDPYYLTI-HOSYDEDBSA-N
MW305.40 g/mol
LogP1.69
Rot. Bonds2

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

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea (PubChem CID 11919283) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea
PubChem CID11919283
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea
SMILESO=C(NNC(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccccc1O
InChIInChI=1S/C15H19N3O2S/c19-13-4-2-1-3-11(13)14(20)17-18-15(21)16-12-8-9-5-6-10(12)7-9/h1-4,9-10,12,19H,5-8H2,(H,17,20)(H2,16,18,21)/t9-,10+,12+/m0/s1
InChIKeyPFXJPYVDPYYLTI-HOSYDEDBSA-N
XLogP1.69
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(3-hydroxynaphthalene-2-carbonyl)amino]thiourea
CID 98552547
1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669519
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083131
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083134
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98387776
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 98393025
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea
CID 98331191
1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea
CID 16553936
1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 7859701
1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 21174598
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea
CID 40618931
1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
CID 5163035

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea (CID 11919283) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea is O=C(NNC(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccccc1O.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea?
The InChIKey is PFXJPYVDPYYLTI-HOSYDEDBSA-N. The full InChI is InChI=1S/C15H19N3O2S/c19-13-4-2-1-3-11(13)14(20)17-18-15(21)16-12-8-9-5-6-10(12)7-9/h1-4,9-10,12,19H,5-8H2,(H,17,20)(H2,16,18,21)/t9-,10+,12+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea has a molecular weight of 305.40 g/mol, XLogP of 1.69, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea is sourced from PubChem (CID 11919283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).