1-amino-3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea

C8H13N3S — CID 6977108

IUPAC1-amino-3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea
SMILESNNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C8H13N3S/c9-11-8(12)10-7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4,9H2,(H2,10,11,12)/t5-,6-,7+/m0/s1
InChIKeyRSNPMWAHSFCPGD-LYFYHCNISA-N
MW183.28 g/mol
LogP0.29
Rot. Bonds1

About 1-amino-3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea

1-amino-3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea (PubChem CID 6977108) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 1-amino-3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea
PubChem CID6977108
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name1-amino-3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea
SMILESNNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C8H13N3S/c9-11-8(12)10-7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4,9H2,(H2,10,11,12)/t5-,6-,7+/m0/s1
InChIKeyRSNPMWAHSFCPGD-LYFYHCNISA-N
XLogP0.29
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea?
The IUPAC name of 1-amino-3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea (CID 6977108) is 1-amino-3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea.
What is the SMILES notation for 1-amino-3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea?
The canonical SMILES for 1-amino-3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea is NNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of 1-amino-3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea?
The InChIKey is RSNPMWAHSFCPGD-LYFYHCNISA-N. The full InChI is InChI=1S/C8H13N3S/c9-11-8(12)10-7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4,9H2,(H2,10,11,12)/t5-,6-,7+/m0/s1.
What are the key properties of 1-amino-3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea?
1-amino-3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea has a molecular weight of 183.28 g/mol, XLogP of 0.29, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]thiourea is sourced from PubChem (CID 6977108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).