[[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea

C10H17N3S — CID 2132294

IUPAC[[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea
SMILESC/C(NNC(N)=S)=C1\C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C10H17N3S/c1-6(12-13-10(11)14)9-5-7-2-3-8(9)4-7/h7-8,12H,2-5H2,1H3,(H3,11,13,14)/b9-6-/t7-,8+/m0/s1
InChIKeyAEAHVYGKVZDZTB-GCICIJSESA-N
MW211.33 g/mol
LogP1.42
Rot. Bonds2

About [[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea

[[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea (PubChem CID 2132294) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is [[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea.

Molecular Properties

Compound Name[[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea
PubChem CID2132294
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name[[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea
SMILESC/C(NNC(N)=S)=C1\C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C10H17N3S/c1-6(12-13-10(11)14)9-5-7-2-3-8(9)4-7/h7-8,12H,2-5H2,1H3,(H3,11,13,14)/b9-6-/t7-,8+/m0/s1
InChIKeyAEAHVYGKVZDZTB-GCICIJSESA-N
XLogP1.42
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

(1S,4R)-2-propan-2-ylidenebicyclo[2.2.1]heptane
CID 96842588
2-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]propanedinitrile
CID 11062657
2-[(1Z)-1-(2-bicyclo[2.2.1]heptanylidene)-1-(2-bicyclo[2.2.1]hept-2-enyl)-2-methylpropan-2-yl]bicyclo[2.2.1]hept-2-ene
CID 123366269
[(2-methylcyclopentanecarbonyl)amino]thiourea
CID 107185420
(cyclopropylamino)thiourea
CID 86616261
2,3-di(propan-2-ylidene)bicyclo[2.2.1]heptane
CID 57216990
[1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]prop-1-en-2-ylamino]thiourea
CID 7006181
2-(2,2,2-trifluoroethylidene)bicyclo[2.2.1]heptane
CID 175890138
N,N'-bis[(Z)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]oxamide
CID 98829133
[(1-methylpiperidine-4-carbonyl)amino]thiourea
CID 45097493
ethanethioamide;λ2-plumbane
CID 174888754
2-ethenylidenebicyclo[2.2.1]heptane
CID 21311745

Frequently Asked Questions

What is the IUPAC name of [[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea?
The IUPAC name of [[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea (CID 2132294) is [[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea.
What is the SMILES notation for [[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea?
The canonical SMILES for [[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea is C/C(NNC(N)=S)=C1\C[C@H]2CC[C@@H]1C2.
What is the InChIKey of [[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea?
The InChIKey is AEAHVYGKVZDZTB-GCICIJSESA-N. The full InChI is InChI=1S/C10H17N3S/c1-6(12-13-10(11)14)9-5-7-2-3-8(9)4-7/h7-8,12H,2-5H2,1H3,(H3,11,13,14)/b9-6-/t7-,8+/m0/s1.
What are the key properties of [[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea?
[[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea has a molecular weight of 211.33 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1Z)-1-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]ethyl]amino]thiourea is sourced from PubChem (CID 2132294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).