1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea

C14H19N3OS2 — CID 98331191

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea
SMILESCc1ccc(C(=O)NNC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)s1
InChIInChI=1S/C14H19N3OS2/c1-8-2-5-12(20-8)13(18)16-17-14(19)15-11-7-9-3-4-10(11)6-9/h2,5,9-11H,3-4,6-7H2,1H3,(H,16,18)(H2,15,17,19)/t9-,10-,11-/m0/s1
InChIKeyZCYXXKXKBFDQPI-DCAQKATOSA-N
MW309.46 g/mol
LogP2.35
Rot. Bonds2

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea (PubChem CID 98331191) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea
PubChem CID98331191
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea
SMILESCc1ccc(C(=O)NNC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)s1
InChIInChI=1S/C14H19N3OS2/c1-8-2-5-12(20-8)13(18)16-17-14(19)15-11-7-9-3-4-10(11)6-9/h2,5,9-11H,3-4,6-7H2,1H3,(H,16,18)(H2,15,17,19)/t9-,10-,11-/m0/s1
InChIKeyZCYXXKXKBFDQPI-DCAQKATOSA-N
XLogP2.35
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.35
H-Bond Donors ≤ 53
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-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea
CID 40618931
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea
CID 11919283
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-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 21174598
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-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea
CID 16553936
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(3-hydroxynaphthalene-2-carbonyl)amino]thiourea
CID 98552547
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea
CID 11888736
1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 7859701
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide
CID 11917380

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea (CID 98331191) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea is Cc1ccc(C(=O)NNC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)s1.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea?
The InChIKey is ZCYXXKXKBFDQPI-DCAQKATOSA-N. The full InChI is InChI=1S/C14H19N3OS2/c1-8-2-5-12(20-8)13(18)16-17-14(19)15-11-7-9-3-4-10(11)6-9/h2,5,9-11H,3-4,6-7H2,1H3,(H,16,18)(H2,15,17,19)/t9-,10-,11-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea has a molecular weight of 309.46 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea is sourced from PubChem (CID 98331191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).